(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-[(4-methylphenyl)methoxy]-2,3-dihydro-1,5-benzothiazepin-4-one

C28H32N2O3S — CID 139738755

About (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-[(4-methylphenyl)methoxy]-2,3-dihydro-1,5-benzothiazepin-4-one

(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-[(4-methylphenyl)methoxy]-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 139738755) has the molecular formula C28H32N2O3S and a molecular weight of 476.64 g/mol. Its IUPAC name is (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-[(4-methylphenyl)methoxy]-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

• Compound Name: (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-[(4-methylphenyl)methoxy]-2,3-dihydro-1,5-benzothiazepin-4-one
• PubChem CID: 139738755
• Molecular Formula: C28H32N2O3S
• Molecular Weight: 476.64 g/mol
• Exact Mass: 476.21
• IUPAC Name: (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-[(4-methylphenyl)methoxy]-2,3-dihydro-1,5-benzothiazepin-4-one
• SMILES: COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OCc2ccc(C)cc2)cc1
• InChI: InChI=1S/C28H32N2O3S/c1-20-9-11-21(12-10-20)19-33-26-27(22-13-15-23(32-4)16-14-22)34-25-8-6-5-7-24(25)30(28(26)31)18-17-29(2)3/h5-16,26-27H,17-19H2,1-4H3/t26-,27+/m1/s1
• InChIKey: MWSAYPZRSKIBNV-SXOMAYOGSA-N
• XLogP: 5.33
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.64
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-[(4-methylphenyl)methoxy]-2,3-dihydro-1,5-benzothiazepin-4-one?

The IUPAC name of (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-[(4-methylphenyl)methoxy]-2,3-dihydro-1,5-benzothiazepin-4-one (CID 139738755) is (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-[(4-methylphenyl)methoxy]-2,3-dihydro-1,5-benzothiazepin-4-one.

What is the SMILES notation for (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-[(4-methylphenyl)methoxy]-2,3-dihydro-1,5-benzothiazepin-4-one?

The canonical SMILES for (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-[(4-methylphenyl)methoxy]-2,3-dihydro-1,5-benzothiazepin-4-one is COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OCc2ccc(C)cc2)cc1.

What is the InChIKey of (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-[(4-methylphenyl)methoxy]-2,3-dihydro-1,5-benzothiazepin-4-one?

The InChIKey is MWSAYPZRSKIBNV-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H32N2O3S/c1-20-9-11-21(12-10-20)19-33-26-27(22-13-15-23(32-4)16-14-22)34-25-8-6-5-7-24(25)30(28(26)31)18-17-29(2)3/h5-16,26-27H,17-19H2,1-4H3/t26-,27+/m1/s1.

What are the key properties of (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-[(4-methylphenyl)methoxy]-2,3-dihydro-1,5-benzothiazepin-4-one?

(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-[(4-methylphenyl)methoxy]-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 476.64 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-[(4-methylphenyl)methoxy]-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 139738755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).