(2S)-8-ethoxy-5-[(2-ethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine

C29H35NO5S — CID 125155572

About (2S)-8-ethoxy-5-[(2-ethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine

(2S)-8-ethoxy-5-[(2-ethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 125155572) has the molecular formula C29H35NO5S and a molecular weight of 509.67 g/mol. Its IUPAC name is (2S)-8-ethoxy-5-[(2-ethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

• Compound Name: (2S)-8-ethoxy-5-[(2-ethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• PubChem CID: 125155572
• Molecular Formula: C29H35NO5S
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.22
• IUPAC Name: (2S)-8-ethoxy-5-[(2-ethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• SMILES: CCOc1ccc2c(c1)S[C@H](c1cc(OC)c(OC)c(OC)c1)CCN2Cc1ccccc1OCC
• InChI: InChI=1S/C29H35NO5S/c1-6-34-22-12-13-23-28(18-22)36-27(21-16-25(31-3)29(33-5)26(17-21)32-4)14-15-30(23)19-20-10-8-9-11-24(20)35-7-2/h8-13,16-18,27H,6-7,14-15,19H2,1-5H3/t27-/m0/s1
• InChIKey: IABHWVMEJLDTME-MHZLTWQESA-N
• XLogP: 6.75
• TPSA: 49.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-8-ethoxy-5-[(2-ethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine?

The IUPAC name of (2S)-8-ethoxy-5-[(2-ethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine (CID 125155572) is (2S)-8-ethoxy-5-[(2-ethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine.

What is the SMILES notation for (2S)-8-ethoxy-5-[(2-ethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine?

The canonical SMILES for (2S)-8-ethoxy-5-[(2-ethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine is CCOc1ccc2c(c1)S[C@H](c1cc(OC)c(OC)c(OC)c1)CCN2Cc1ccccc1OCC.

What is the InChIKey of (2S)-8-ethoxy-5-[(2-ethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine?

The InChIKey is IABHWVMEJLDTME-MHZLTWQESA-N. The full InChI is InChI=1S/C29H35NO5S/c1-6-34-22-12-13-23-28(18-22)36-27(21-16-25(31-3)29(33-5)26(17-21)32-4)14-15-30(23)19-20-10-8-9-11-24(20)35-7-2/h8-13,16-18,27H,6-7,14-15,19H2,1-5H3/t27-/m0/s1.

What are the key properties of (2S)-8-ethoxy-5-[(2-ethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine?

(2S)-8-ethoxy-5-[(2-ethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 509.67 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8-ethoxy-5-[(2-ethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 125155572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).