1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methyl]benzoic acid

2.1.2 InChI

InChI=1S/C18H19NO3S/c1-22-16-6-7-17-15(10-16)12-19(8-9-23-17)11-13-2-4-14(5-3-13)18(20)21/h2-7,10H,8-9,11-12H2,1H3,(H,20,21)

2.1.3 InChI Key

JIGDAUOKKYKRKO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC2=C(C=C1)SCCN(C2)CC3=CC=C(C=C3)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

1033GN605L

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Arm210

2. Arm-210

3. S48168

4. S-48168

5. 1033gn605l

6. 4-((7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5h)-yl)methyl)benzoic Acid

7. 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5h)-yl)methyl]benzoic Acid

8. Benzoic Acid, 4-((2,3-dihydro-7-methoxy-1,4-benzothiazepin-4(5h)-yl)methyl)-

9. 1467605-57-7

10. Chembl4594418

11. Schembl15326996

12. Unii-1033gn605l

13. 4-((7-methoxy-2,3-dihydrobenzo[f][1,4]thiazepin-4(5h)-yl)methyl)benzoic Acid

2.4 Create Date

2013-11-04

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₉NO₃S
Molecular Weight	329.4 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	329.10856464 g/mol
Monoisotopic Mass	329.10856464 g/mol
Topological Polar Surface Area	75.1 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	398
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	1

ARM210