(3S)-7-chloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C10H10ClNOS — CID 97184640

IUPAC(3S)-7-chloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESC[C@@H]1CSc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C10H10ClNOS/c1-6-5-14-9-3-2-7(11)4-8(9)12-10(6)13/h2-4,6H,5H2,1H3,(H,12,13)/t6-/m1/s1
InChIKeyYXFZBULBIHBDBE-ZCFIWIBFSA-N
MW227.72 g/mol
LogP3.02
Rot. Bonds

About (3S)-7-chloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

(3S)-7-chloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 97184640) has the molecular formula C10H10ClNOS and a molecular weight of 227.72 g/mol. Its IUPAC name is (3S)-7-chloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3S)-7-chloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID97184640
Molecular FormulaC10H10ClNOS
Molecular Weight227.72 g/mol
Exact Mass227.02
IUPAC Name(3S)-7-chloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESC[C@@H]1CSc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C10H10ClNOS/c1-6-5-14-9-3-2-7(11)4-8(9)12-10(6)13/h2-4,6H,5H2,1H3,(H,12,13)/t6-/m1/s1
InChIKeyYXFZBULBIHBDBE-ZCFIWIBFSA-N
XLogP3.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 105356148
6-chloro-3-methyl-2,3-dihydrothiochromen-4-one
CID 43538240
N-(2,5-difluorophenyl)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935302
3-methyl-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 115098538
N,3-dimethyl-N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935413
N-butyl-N-ethyl-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20936037
7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935406
N-(2-chlorophenyl)-3-[(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122310
6-chloro-4H-1,4-benzothiazine-3-thione
CID 11424466
3-methyl-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935375
(3R)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 92765041
N-(4-acetylphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090364

Frequently Asked Questions

What is the IUPAC name of (3S)-7-chloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of (3S)-7-chloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 97184640) is (3S)-7-chloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for (3S)-7-chloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for (3S)-7-chloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is C[C@@H]1CSc2ccc(Cl)cc2NC1=O.
What is the InChIKey of (3S)-7-chloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is YXFZBULBIHBDBE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H10ClNOS/c1-6-5-14-9-3-2-7(11)4-8(9)12-10(6)13/h2-4,6H,5H2,1H3,(H,12,13)/t6-/m1/s1.
What are the key properties of (3S)-7-chloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
(3S)-7-chloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 227.72 g/mol, XLogP of 3.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-chloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 97184640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).