N-(4-methoxyphenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C27H32N2O5S — CID 4260337

About N-(4-methoxyphenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

N-(4-methoxyphenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 4260337) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
• PubChem CID: 4260337
• Molecular Formula: C27H32N2O5S
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.20
• IUPAC Name: N-(4-methoxyphenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
• SMILES: COc1ccc(NC(=O)c2c(NCc3ccc(OC)c(OC)c3OC)sc3c2CCCCC3)cc1
• InChI: InChI=1S/C27H32N2O5S/c1-31-19-13-11-18(12-14-19)29-26(30)23-20-8-6-5-7-9-22(20)35-27(23)28-16-17-10-15-21(32-2)25(34-4)24(17)33-3/h10-15,28H,5-9,16H2,1-4H3,(H,29,30)
• InChIKey: MHGXXVASYMQSRB-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 78.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_H(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?

The IUPAC name of N-(4-methoxyphenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 4260337) is N-(4-methoxyphenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

What is the SMILES notation for N-(4-methoxyphenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?

The canonical SMILES for N-(4-methoxyphenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is COc1ccc(NC(=O)c2c(NCc3ccc(OC)c(OC)c3OC)sc3c2CCCCC3)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?

The InChIKey is MHGXXVASYMQSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-31-19-13-11-18(12-14-19)29-26(30)23-20-8-6-5-7-9-22(20)35-27(23)28-16-17-10-15-21(32-2)25(34-4)24(17)33-3/h10-15,28H,5-9,16H2,1-4H3,(H,29,30).

What are the key properties of N-(4-methoxyphenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?

N-(4-methoxyphenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 496.63 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 4260337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).