(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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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).