N,N-dimethylformamide;bis(N-(furan-2-ylmethyl)-2-[(4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide)

C43H41N7O11S2 — CID 163330287

About N,N-dimethylformamide;bis(N-(furan-2-ylmethyl)-2-[(4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide)

N,N-dimethylformamide;bis(N-(furan-2-ylmethyl)-2-[(4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide) (PubChem CID 163330287) has the molecular formula C43H41N7O11S2 and a molecular weight of 895.97 g/mol. Its IUPAC name is N,N-dimethylformamide;bis(N-(furan-2-ylmethyl)-2-[(4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide).

Molecular Properties

• Compound Name: N,N-dimethylformamide;bis(N-(furan-2-ylmethyl)-2-[(4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide)
• PubChem CID: 163330287
• Molecular Formula: C43H41N7O11S2
• Molecular Weight: 895.97 g/mol
• Exact Mass: 895.23
• IUPAC Name: N,N-dimethylformamide;bis(N-(furan-2-ylmethyl)-2-[(4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide)
• SMILES: CN(C)C=O.O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCC2)c1ccc([N+](=O)[O-])cc1.O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCC2)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/2C20H17N3O5S.C3H7NO/c2*24-18(12-6-8-13(9-7-12)23(26)27)22-20-17(15-4-1-5-16(15)29-20)19(25)21-11-14-3-2-10-28-14;1-4(2)3-5/h2*2-3,6-10H,1,4-5,11H2,(H,21,25)(H,22,24);3H,1-2H3
• InChIKey: AHGZJFPWMDGKFI-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 249.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.97
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylformamide;bis(N-(furan-2-ylmethyl)-2-[(4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide)?

The IUPAC name of N,N-dimethylformamide;bis(N-(furan-2-ylmethyl)-2-[(4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide) (CID 163330287) is N,N-dimethylformamide;bis(N-(furan-2-ylmethyl)-2-[(4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide).

What is the SMILES notation for N,N-dimethylformamide;bis(N-(furan-2-ylmethyl)-2-[(4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide)?

The canonical SMILES for N,N-dimethylformamide;bis(N-(furan-2-ylmethyl)-2-[(4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide) is CN(C)C=O.O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCC2)c1ccc([N+](=O)[O-])cc1.O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCC2)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N,N-dimethylformamide;bis(N-(furan-2-ylmethyl)-2-[(4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide)?

The InChIKey is AHGZJFPWMDGKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H17N3O5S.C3H7NO/c2*24-18(12-6-8-13(9-7-12)23(26)27)22-20-17(15-4-1-5-16(15)29-20)19(25)21-11-14-3-2-10-28-14;1-4(2)3-5/h2*2-3,6-10H,1,4-5,11H2,(H,21,25)(H,22,24);3H,1-2H3.

What are the key properties of N,N-dimethylformamide;bis(N-(furan-2-ylmethyl)-2-[(4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide)?

N,N-dimethylformamide;bis(N-(furan-2-ylmethyl)-2-[(4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide) has a molecular weight of 895.97 g/mol, XLogP of 7.55, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethylformamide;bis(N-(furan-2-ylmethyl)-2-[(4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide) is sourced from PubChem (CID 163330287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).