N-(2-methoxyphenyl)-6-methyl-2-[(2,3,4-trimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C27H32N2O5S — CID 4611910

About N-(2-methoxyphenyl)-6-methyl-2-[(2,3,4-trimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(2-methoxyphenyl)-6-methyl-2-[(2,3,4-trimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4611910) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-6-methyl-2-[(2,3,4-trimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyphenyl)-6-methyl-2-[(2,3,4-trimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 4611910
• Molecular Formula: C27H32N2O5S
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.20
• IUPAC Name: N-(2-methoxyphenyl)-6-methyl-2-[(2,3,4-trimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1ccccc1NC(=O)c1c(NCc2ccc(OC)c(OC)c2OC)sc2c1CCC(C)C2
• InChI: InChI=1S/C27H32N2O5S/c1-16-10-12-18-22(14-16)35-27(23(18)26(30)29-19-8-6-7-9-20(19)31-2)28-15-17-11-13-21(32-3)25(34-5)24(17)33-4/h6-9,11,13,16,28H,10,12,14-15H2,1-5H3,(H,29,30)
• InChIKey: SXNXVGVCQXPXNA-UHFFFAOYSA-N
• XLogP: 5.77
• 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	5.77
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-(2-methoxyphenyl)-6-methyl-2-[(2,3,4-trimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-(2-methoxyphenyl)-6-methyl-2-[(2,3,4-trimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4611910) is N-(2-methoxyphenyl)-6-methyl-2-[(2,3,4-trimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-(2-methoxyphenyl)-6-methyl-2-[(2,3,4-trimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-(2-methoxyphenyl)-6-methyl-2-[(2,3,4-trimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccccc1NC(=O)c1c(NCc2ccc(OC)c(OC)c2OC)sc2c1CCC(C)C2.

What is the InChIKey of N-(2-methoxyphenyl)-6-methyl-2-[(2,3,4-trimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is SXNXVGVCQXPXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-16-10-12-18-22(14-16)35-27(23(18)26(30)29-19-8-6-7-9-20(19)31-2)28-15-17-11-13-21(32-3)25(34-5)24(17)33-4/h6-9,11,13,16,28H,10,12,14-15H2,1-5H3,(H,29,30).

What are the key properties of N-(2-methoxyphenyl)-6-methyl-2-[(2,3,4-trimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-(2-methoxyphenyl)-6-methyl-2-[(2,3,4-trimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 496.63 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyphenyl)-6-methyl-2-[(2,3,4-trimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4611910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).