2-(4-methoxy-3-methylphenyl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine

C25H26N4O2S2 — CID 45247961

About 2-(4-methoxy-3-methylphenyl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine

2-(4-methoxy-3-methylphenyl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 45247961) has the molecular formula C25H26N4O2S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 2-(4-methoxy-3-methylphenyl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

• Compound Name: 2-(4-methoxy-3-methylphenyl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine
• PubChem CID: 45247961
• Molecular Formula: C25H26N4O2S2
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.15
• IUPAC Name: 2-(4-methoxy-3-methylphenyl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine
• SMILES: COc1ccc(C2CCN(Cc3ccc(Sc4nncn4C)o3)c3ccccc3S2)cc1C
• InChI: InChI=1S/C25H26N4O2S2/c1-17-14-18(8-10-21(17)30-3)22-12-13-29(20-6-4-5-7-23(20)32-22)15-19-9-11-24(31-19)33-25-27-26-16-28(25)2/h4-11,14,16,22H,12-13,15H2,1-3H3
• InChIKey: ASRLKMYIOCCGND-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 56.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-methylphenyl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine?

The IUPAC name of 2-(4-methoxy-3-methylphenyl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine (CID 45247961) is 2-(4-methoxy-3-methylphenyl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine.

What is the SMILES notation for 2-(4-methoxy-3-methylphenyl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine?

The canonical SMILES for 2-(4-methoxy-3-methylphenyl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine is COc1ccc(C2CCN(Cc3ccc(Sc4nncn4C)o3)c3ccccc3S2)cc1C.

What is the InChIKey of 2-(4-methoxy-3-methylphenyl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine?

The InChIKey is ASRLKMYIOCCGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S2/c1-17-14-18(8-10-21(17)30-3)22-12-13-29(20-6-4-5-7-23(20)32-22)15-19-9-11-24(31-19)33-25-27-26-16-28(25)2/h4-11,14,16,22H,12-13,15H2,1-3H3.

What are the key properties of 2-(4-methoxy-3-methylphenyl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine?

2-(4-methoxy-3-methylphenyl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 478.64 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-3-methylphenyl)-5-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 45247961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).