(2S,3S)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

C28H30N2O5S — CID 67937207

About (2S,3S)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

(2S,3S)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 67937207) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is (2S,3S)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

• Compound Name: (2S,3S)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
• PubChem CID: 67937207
• Molecular Formula: C28H30N2O5S
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.19
• IUPAC Name: (2S,3S)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
• SMILES: COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)CCc3ccc4c(c3)OCO4)C(=O)[C@@H]2O)cc1
• InChI: InChI=1S/C28H30N2O5S/c1-29(14-13-19-7-12-23-24(17-19)35-18-34-23)15-16-30-22-5-3-4-6-25(22)36-27(26(31)28(30)32)20-8-10-21(33-2)11-9-20/h3-12,17,26-27,31H,13-16,18H2,1-2H3/t26-,27+/m1/s1
• InChIKey: QWTPLGCIEKXOKT-SXOMAYOGSA-N
• XLogP: 4.14
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?

The IUPAC name of (2S,3S)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (CID 67937207) is (2S,3S)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.

What is the SMILES notation for (2S,3S)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?

The canonical SMILES for (2S,3S)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)CCc3ccc4c(c3)OCO4)C(=O)[C@@H]2O)cc1.

What is the InChIKey of (2S,3S)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?

The InChIKey is QWTPLGCIEKXOKT-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-29(14-13-19-7-12-23-24(17-19)35-18-34-23)15-16-30-22-5-3-4-6-25(22)36-27(26(31)28(30)32)20-8-10-21(33-2)11-9-20/h3-12,17,26-27,31H,13-16,18H2,1-2H3/t26-,27+/m1/s1.

What are the key properties of (2S,3S)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?

(2S,3S)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 506.62 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 67937207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).