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

C23H25ClN2O3S — CID 5050508

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

N-(5-chloro-2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 5050508) has the molecular formula C23H25ClN2O3S and a molecular weight of 444.98 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
• PubChem CID: 5050508
• Molecular Formula: C23H25ClN2O3S
• Molecular Weight: 444.98 g/mol
• Exact Mass: 444.13
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
• SMILES: COc1ccc(Cl)cc1NC(=O)c1c(NCc2ccc(C)o2)sc2c1CCCCC2
• InChI: InChI=1S/C23H25ClN2O3S/c1-14-8-10-16(29-14)13-25-23-21(17-6-4-3-5-7-20(17)30-23)22(27)26-18-12-15(24)9-11-19(18)28-2/h8-12,25H,3-7,13H2,1-2H3,(H,26,27)
• InChIKey: CEEXTYTYFAOORT-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 63.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.98
LogP ≤ 5	6.44
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-(5-chloro-2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?

The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 5050508) is N-(5-chloro-2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

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

The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is COc1ccc(Cl)cc1NC(=O)c1c(NCc2ccc(C)o2)sc2c1CCCCC2.

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

The InChIKey is CEEXTYTYFAOORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3S/c1-14-8-10-16(29-14)13-25-23-21(17-6-4-3-5-7-20(17)30-23)22(27)26-18-12-15(24)9-11-19(18)28-2/h8-12,25H,3-7,13H2,1-2H3,(H,26,27).

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

N-(5-chloro-2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 444.98 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 5050508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).