(3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C9H10N2OS — CID 10910414

IUPAC(3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESN[C@@H]1CSc2ccccc2NC1=O
InChIInChI=1S/C9H10N2OS/c10-6-5-13-8-4-2-1-3-7(8)11-9(6)12/h1-4,6H,5,10H2,(H,11,12)/t6-/m1/s1
InChIKeyCVTKHBONQJBXKR-ZCFIWIBFSA-N
MW194.26 g/mol
LogP1.06
Rot. Bonds

About (3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one

(3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 10910414) has the molecular formula C9H10N2OS and a molecular weight of 194.26 g/mol. Its IUPAC name is (3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID10910414
Molecular FormulaC9H10N2OS
Molecular Weight194.26 g/mol
Exact Mass194.05
IUPAC Name(3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESN[C@@H]1CSc2ccccc2NC1=O
InChIInChI=1S/C9H10N2OS/c10-6-5-13-8-4-2-1-3-7(8)11-9(6)12/h1-4,6H,5,10H2,(H,11,12)/t6-/m1/s1
InChIKeyCVTKHBONQJBXKR-ZCFIWIBFSA-N
XLogP1.06
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of (3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 10910414) is (3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for (3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for (3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one is N[C@@H]1CSc2ccccc2NC1=O.
What is the InChIKey of (3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is CVTKHBONQJBXKR-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H10N2OS/c10-6-5-13-8-4-2-1-3-7(8)11-9(6)12/h1-4,6H,5,10H2,(H,11,12)/t6-/m1/s1.
What are the key properties of (3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
(3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 194.26 g/mol, XLogP of 1.06, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 10910414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).