(2S,3S)-6-acetyl-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

C20H21NO4S — CID 57075685

IUPAC(2S,3S)-6-acetyl-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCCN1C(=O)[C@H](O)[C@H](c2ccc(OC)cc2)Sc2cccc(C(C)=O)c21
InChIInChI=1S/C20H21NO4S/c1-4-21-17-15(12(2)22)6-5-7-16(17)26-19(18(23)20(21)24)13-8-10-14(25-3)11-9-13/h5-11,18-19,23H,4H2,1-3H3/t18-,19+/m1/s1
InChIKeyXMLCTGAKCHVDDZ-MOPGFXCFSA-N
MW371.46 g/mol
LogP3.46
Rot. Bonds4

About (2S,3S)-6-acetyl-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

(2S,3S)-6-acetyl-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 57075685) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is (2S,3S)-6-acetyl-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2S,3S)-6-acetyl-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID57075685
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name(2S,3S)-6-acetyl-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCCN1C(=O)[C@H](O)[C@H](c2ccc(OC)cc2)Sc2cccc(C(C)=O)c21
InChIInChI=1S/C20H21NO4S/c1-4-21-17-15(12(2)22)6-5-7-16(17)26-19(18(23)20(21)24)13-8-10-14(25-3)11-9-13/h5-11,18-19,23H,4H2,1-3H3/t18-,19+/m1/s1
InChIKeyXMLCTGAKCHVDDZ-MOPGFXCFSA-N
XLogP3.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-6-acetyl-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-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 (2S,3S)-6-acetyl-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of (2S,3S)-6-acetyl-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (CID 57075685) is (2S,3S)-6-acetyl-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for (2S,3S)-6-acetyl-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for (2S,3S)-6-acetyl-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is CCN1C(=O)[C@H](O)[C@H](c2ccc(OC)cc2)Sc2cccc(C(C)=O)c21.
What is the InChIKey of (2S,3S)-6-acetyl-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is XMLCTGAKCHVDDZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-4-21-17-15(12(2)22)6-5-7-16(17)26-19(18(23)20(21)24)13-8-10-14(25-3)11-9-13/h5-11,18-19,23H,4H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of (2S,3S)-6-acetyl-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
(2S,3S)-6-acetyl-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 371.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-6-acetyl-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 57075685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).