(7R)-N-[2-(4-chlorophenyl)ethyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide

C21H22ClNOS2 — CID 92690146

IUPAC(7R)-N-[2-(4-chlorophenyl)ethyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
SMILESC[C@@H]1CCc2c(sc3c2CSC(C(=O)NCCc2ccc(Cl)cc2)=C3)C1
InChIInChI=1S/C21H22ClNOS2/c1-13-2-7-16-17-12-25-20(11-19(17)26-18(16)10-13)21(24)23-9-8-14-3-5-15(22)6-4-14/h3-6,11,13H,2,7-10,12H2,1H3,(H,23,24)/t13-/m1/s1
InChIKeyZABOYWJCOQOUDI-CYBMUJFWSA-N
MW404.00 g/mol
LogP5.47
Rot. Bonds4

About (7R)-N-[2-(4-chlorophenyl)ethyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide

(7R)-N-[2-(4-chlorophenyl)ethyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide (PubChem CID 92690146) has the molecular formula C21H22ClNOS2 and a molecular weight of 404.00 g/mol. Its IUPAC name is (7R)-N-[2-(4-chlorophenyl)ethyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide.

Molecular Properties

Compound Name(7R)-N-[2-(4-chlorophenyl)ethyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
PubChem CID92690146
Molecular FormulaC21H22ClNOS2
Molecular Weight404.00 g/mol
Exact Mass403.08
IUPAC Name(7R)-N-[2-(4-chlorophenyl)ethyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
SMILESC[C@@H]1CCc2c(sc3c2CSC(C(=O)NCCc2ccc(Cl)cc2)=C3)C1
InChIInChI=1S/C21H22ClNOS2/c1-13-2-7-16-17-12-25-20(11-19(17)26-18(16)10-13)21(24)23-9-8-14-3-5-15(22)6-4-14/h3-6,11,13H,2,7-10,12H2,1H3,(H,23,24)/t13-/m1/s1
InChIKeyZABOYWJCOQOUDI-CYBMUJFWSA-N
XLogP5.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.00
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 92690157
N-cycloheptyl-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913414
N-(3-chloro-2-methylphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913431
N-(2,4-dimethoxyphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913417
N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4280057
(6S)-2-acetamido-N-(4-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1107225
N-[2-(4-aminophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119547792
(6S)-2-[[2-(4-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7026353
N-(4-chlorophenyl)-6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3119676
N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2-phenylethyl)oxamide
CID 45128244
(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
4-[[(6S)-3-[(4-chlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047356

Frequently Asked Questions

What is the IUPAC name of (7R)-N-[2-(4-chlorophenyl)ethyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The IUPAC name of (7R)-N-[2-(4-chlorophenyl)ethyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide (CID 92690146) is (7R)-N-[2-(4-chlorophenyl)ethyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide.
What is the SMILES notation for (7R)-N-[2-(4-chlorophenyl)ethyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The canonical SMILES for (7R)-N-[2-(4-chlorophenyl)ethyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide is C[C@@H]1CCc2c(sc3c2CSC(C(=O)NCCc2ccc(Cl)cc2)=C3)C1.
What is the InChIKey of (7R)-N-[2-(4-chlorophenyl)ethyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The InChIKey is ZABOYWJCOQOUDI-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22ClNOS2/c1-13-2-7-16-17-12-25-20(11-19(17)26-18(16)10-13)21(24)23-9-8-14-3-5-15(22)6-4-14/h3-6,11,13H,2,7-10,12H2,1H3,(H,23,24)/t13-/m1/s1.
What are the key properties of (7R)-N-[2-(4-chlorophenyl)ethyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
(7R)-N-[2-(4-chlorophenyl)ethyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide has a molecular weight of 404.00 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-[2-(4-chlorophenyl)ethyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide is sourced from PubChem (CID 92690146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).