1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

hydrogen sulfate;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate

2.1.2 InChI

InChI=1S/C16H16ClNO2S.H2O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-5(2,3)4/h2-5,7,9,15H,6,8,10H2,1H3;(H2,1,2,3,4)/p-1/t15-;/m0./s1

2.1.3 InChI Key

FDEODCTUSIWGLK-RSAXXLAASA-M

2.1.4 Canonical SMILES

COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3.OS(=O)(=O)[O-]

2.1.5 Isomeric SMILES

COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3.OS(=O)(=O)[O-]

2.2 Create Date

2011-10-31

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₇ClNO₆S₂-
Molecular Weight	418.9 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	418.0185823 g/mol
Monoisotopic Mass	418.0185823 g/mol
Topological Polar Surface Area	144 Å²
Heavy Atom Count	26
Formal Charge	-1
Complexity	457
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

FDEODCTUSIWGLK-RSAXXLAASA-M

FDEODCTUSIWGLK-RSAXXLAASA-M

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