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

C24H28N2O2S2 — CID 3601607

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

N-(4-ethoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 3601607) has the molecular formula C24H28N2O2S2 and a molecular weight of 440.63 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
• PubChem CID: 3601607
• Molecular Formula: C24H28N2O2S2
• Molecular Weight: 440.63 g/mol
• Exact Mass: 440.16
• IUPAC Name: N-(4-ethoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
• SMILES: CCOc1ccc(NC(=O)c2c(NCc3sccc3C)sc3c2CCCCC3)cc1
• InChI: InChI=1S/C24H28N2O2S2/c1-3-28-18-11-9-17(10-12-18)26-23(27)22-19-7-5-4-6-8-20(19)30-24(22)25-15-21-16(2)13-14-29-21/h9-14,25H,3-8,15H2,1-2H3,(H,26,27)
• InChIKey: JQZYCBPDXJNGRO-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.63
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of N-(4-ethoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 3601607) is N-(4-ethoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is CCOc1ccc(NC(=O)c2c(NCc3sccc3C)sc3c2CCCCC3)cc1.

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

The InChIKey is JQZYCBPDXJNGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S2/c1-3-28-18-11-9-17(10-12-18)26-23(27)22-19-7-5-4-6-8-20(19)30-24(22)25-15-21-16(2)13-14-29-21/h9-14,25H,3-8,15H2,1-2H3,(H,26,27).

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

N-(4-ethoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 440.63 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[(3-methylthiophen-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 3601607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).