CAS 84541-36-6

1 2D Structure

CAS 84541-36-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;hydrochloride

2.1.2 InChI

InChI=1S/C30H31NO4S.ClH/c1-33-23-10-8-22(9-11-23)30-28(26-15-14-25(34-2)20-27(26)36-30)29(32)21-6-12-24(13-7-21)35-19-18-31-16-4-3-5-17-31;/h6-15,20H,3-5,16-19H2,1-2H3;1H

2.1.3 InChI Key

MPPNHHUKVJDWQV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC=C(C=C1)C2=C(C3=C(S2)C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)OCCN5CCCCC5.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 84541-36-6

2. Chembl555102

3. 6-methoxy-2-(4-methoxy Phenyl)-benzo[b]thien-3-yl][4-[2-(1-[piperidinyl)ethoxy]phenyl]methanone Hydrochloride

4. [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;hydrochloride

5. 6-methoxy-2-(4-methoxyphenyl)-3-(4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene Hydrochloride

6. 6-methoxy-2-(4-methoxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene Hydrochloride

7. Bdbm50471368

8. Akos007930184

9. Hy-135580a

10. Cs-0113547

11. 6-methoxy -2-(4-methoxyphenyl)-3-[4-(2-piperidinylethoxy)benzoyl]benzo[b]thiophene Hydrochloride

12. 6-methoxy-2-(4-methoxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]-benzo[b]thiophene Hydrochloride

13. 6-methoxy-2-(4-methoxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene, Hydrochloride

14. 6-methoxy-2-(4-methoxyphenyl)-3-[4-(2-piperidinylethoxy)benzoyl]-benzo[b]thiophene Hydrochloride

2.3 Create Date

2010-05-07

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₃₂ClNO₄S
Molecular Weight	538.1 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	76.2
Heavy Atom Count	37
Formal Charge	0
Complexity	684
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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