N-cyclohexyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C27H29N3O4S — CID 4141684

About N-cyclohexyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-cyclohexyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4141684) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-cyclohexyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 4141684
• Molecular Formula: C27H29N3O4S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.19
• IUPAC Name: N-cyclohexyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=Nc2sc3c(c2C(=O)NC2CCCCC2)CCCC3)o1
• InChI: InChI=1S/C27H29N3O4S/c1-17-15-19(30(32)33)11-13-21(17)23-14-12-20(34-23)16-28-27-25(22-9-5-6-10-24(22)35-27)26(31)29-18-7-3-2-4-8-18/h11-16,18H,2-10H2,1H3,(H,29,31)
• InChIKey: RUKZMHOAIZVINR-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-cyclohexyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-cyclohexyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4141684) is N-cyclohexyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for N-cyclohexyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=Nc2sc3c(c2C(=O)NC2CCCCC2)CCCC3)o1.

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

The InChIKey is RUKZMHOAIZVINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-17-15-19(30(32)33)11-13-21(17)23-14-12-20(34-23)16-28-27-25(22-9-5-6-10-24(22)35-27)26(31)29-18-7-3-2-4-8-18/h11-16,18H,2-10H2,1H3,(H,29,31).

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

N-cyclohexyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 491.61 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4141684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).