N-(2,5-dimethylphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

C31H31N3O5S — CID 126024245

About N-(2,5-dimethylphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

N-(2,5-dimethylphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (PubChem CID 126024245) has the molecular formula C31H31N3O5S and a molecular weight of 557.67 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
• PubChem CID: 126024245
• Molecular Formula: C31H31N3O5S
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.20
• IUPAC Name: N-(2,5-dimethylphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
• SMILES: COc1ccc([N+](=O)[O-])cc1-c1ccc(C=Nc2sc3c(c2C(=O)Nc2cc(C)ccc2C)CCCCCC3)o1
• InChI: InChI=1S/C31H31N3O5S/c1-19-10-11-20(2)25(16-19)33-30(35)29-23-8-6-4-5-7-9-28(23)40-31(29)32-18-22-13-15-27(39-22)24-17-21(34(36)37)12-14-26(24)38-3/h10-18H,4-9H2,1-3H3,(H,33,35)
• InChIKey: SRKXZEBNGYBEKS-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-(2,5-dimethylphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?

The IUPAC name of N-(2,5-dimethylphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide (CID 126024245) is N-(2,5-dimethylphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide.

What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?

The canonical SMILES for N-(2,5-dimethylphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is COc1ccc([N+](=O)[O-])cc1-c1ccc(C=Nc2sc3c(c2C(=O)Nc2cc(C)ccc2C)CCCCCC3)o1.

What is the InChIKey of N-(2,5-dimethylphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?

The InChIKey is SRKXZEBNGYBEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5S/c1-19-10-11-20(2)25(16-19)33-30(35)29-23-8-6-4-5-7-9-28(23)40-31(29)32-18-22-13-15-27(39-22)24-17-21(34(36)37)12-14-26(24)38-3/h10-18H,4-9H2,1-3H3,(H,33,35).

What are the key properties of N-(2,5-dimethylphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide?

N-(2,5-dimethylphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide has a molecular weight of 557.67 g/mol, XLogP of 8.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide is sourced from PubChem (CID 126024245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).