(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

C32H31ClN2O3S — CID 10007940

About (2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 10007940) has the molecular formula C32H31ClN2O3S and a molecular weight of 559.13 g/mol. Its IUPAC name is (2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

• Compound Name: (2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
• PubChem CID: 10007940
• Molecular Formula: C32H31ClN2O3S
• Molecular Weight: 559.13 g/mol
• Exact Mass: 558.17
• IUPAC Name: (2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
• SMILES: CN(CCN1C(=O)[C@H](O)[C@H](c2ccc(OCc3ccccc3)cc2)Sc2cc(Cl)ccc21)Cc1ccccc1
• InChI: InChI=1S/C32H31ClN2O3S/c1-34(21-23-8-4-2-5-9-23)18-19-35-28-17-14-26(33)20-29(28)39-31(30(36)32(35)37)25-12-15-27(16-13-25)38-22-24-10-6-3-7-11-24/h2-17,20,30-31,36H,18-19,21-22H2,1H3/t30-,31+/m1/s1
• InChIKey: DQYDVJXPTXYTOL-JSOSNVBQSA-N
• XLogP: 6.59
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.13
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?

The IUPAC name of (2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (CID 10007940) is (2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.

What is the SMILES notation for (2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?

The canonical SMILES for (2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is CN(CCN1C(=O)[C@H](O)[C@H](c2ccc(OCc3ccccc3)cc2)Sc2cc(Cl)ccc21)Cc1ccccc1.

What is the InChIKey of (2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?

The InChIKey is DQYDVJXPTXYTOL-JSOSNVBQSA-N. The full InChI is InChI=1S/C32H31ClN2O3S/c1-34(21-23-8-4-2-5-9-23)18-19-35-28-17-14-26(33)20-29(28)39-31(30(36)32(35)37)25-12-15-27(16-13-25)38-22-24-10-6-3-7-11-24/h2-17,20,30-31,36H,18-19,21-22H2,1H3/t30-,31+/m1/s1.

What are the key properties of (2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?

(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 559.13 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 10007940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).