2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H21ClN2O3S — CID 21207156

About 2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 21207156) has the molecular formula C25H21ClN2O3S and a molecular weight of 464.97 g/mol. Its IUPAC name is 2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 21207156
• Molecular Formula: C25H21ClN2O3S
• Molecular Weight: 464.97 g/mol
• Exact Mass: 464.10
• IUPAC Name: 2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(NCc1ccco1)c1c(/N=C\c2ccc(-c3ccc(Cl)cc3)o2)sc2c1CCCC2
• InChI: InChI=1S/C25H21ClN2O3S/c26-17-9-7-16(8-10-17)21-12-11-19(31-21)15-28-25-23(20-5-1-2-6-22(20)32-25)24(29)27-14-18-4-3-13-30-18/h3-4,7-13,15H,1-2,5-6,14H2,(H,27,29)/b28-15-
• InChIKey: UNIORWVBSNAZBW-MBTHVWNTSA-N
• XLogP: 6.81
• TPSA: 67.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.97
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 21207156) is 2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCc1ccco1)c1c(/N=C\c2ccc(-c3ccc(Cl)cc3)o2)sc2c1CCCC2.

What is the InChIKey of 2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is UNIORWVBSNAZBW-MBTHVWNTSA-N. The full InChI is InChI=1S/C25H21ClN2O3S/c26-17-9-7-16(8-10-17)21-12-11-19(31-21)15-28-25-23(20-5-1-2-6-22(20)32-25)24(29)27-14-18-4-3-13-30-18/h3-4,7-13,15H,1-2,5-6,14H2,(H,27,29)/b28-15-.

What are the key properties of 2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 464.97 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 21207156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).