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

C24H28N2O3S2 — CID 4611917

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

N-(2,5-dimethoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 4611917) has the molecular formula C24H28N2O3S2 and a molecular weight of 456.63 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,5-dimethoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
• PubChem CID: 4611917
• Molecular Formula: C24H28N2O3S2
• Molecular Weight: 456.63 g/mol
• Exact Mass: 456.15
• IUPAC Name: N-(2,5-dimethoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
• SMILES: COc1ccc(OC)c(NC(=O)c2c(NCc3sccc3C)sc3c2CCCCC3)c1
• InChI: InChI=1S/C24H28N2O3S2/c1-15-11-12-30-21(15)14-25-24-22(17-7-5-4-6-8-20(17)31-24)23(27)26-18-13-16(28-2)9-10-19(18)29-3/h9-13,25H,4-8,14H2,1-3H3,(H,26,27)
• InChIKey: YFMSTTGMOILRGT-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.63
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 4611917) is N-(2,5-dimethoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

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

The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is COc1ccc(OC)c(NC(=O)c2c(NCc3sccc3C)sc3c2CCCCC3)c1.

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

The InChIKey is YFMSTTGMOILRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S2/c1-15-11-12-30-21(15)14-25-24-22(17-7-5-4-6-8-20(17)31-24)23(27)26-18-13-16(28-2)9-10-19(18)29-3/h9-13,25H,4-8,14H2,1-3H3,(H,26,27).

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

N-(2,5-dimethoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 456.63 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 4611917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).