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

C27H29N3O5S — CID 21207150

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

N-cyclohexyl-2-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 21207150) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is N-cyclohexyl-2-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 21207150
• Molecular Formula: C27H29N3O5S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.18
• IUPAC Name: N-cyclohexyl-2-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)o1
• InChI: InChI=1S/C27H29N3O5S/c1-34-23-15-18(30(32)33)11-13-20(23)22-14-12-19(35-22)16-28-27-25(21-9-5-6-10-24(21)36-27)26(31)29-17-7-3-2-4-8-17/h11-17H,2-10H2,1H3,(H,29,31)/b28-16-
• InChIKey: CRNIPAUQYVWXJK-NTFVMDSBSA-N
• XLogP: 6.62
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	6.62
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-cyclohexyl-2-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-cyclohexyl-2-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 21207150) is N-cyclohexyl-2-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for N-cyclohexyl-2-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)o1.

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

The InChIKey is CRNIPAUQYVWXJK-NTFVMDSBSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-34-23-15-18(30(32)33)11-13-20(23)22-14-12-19(35-22)16-28-27-25(21-9-5-6-10-24(21)36-27)26(31)29-17-7-3-2-4-8-17/h11-17H,2-10H2,1H3,(H,29,31)/b28-16-.

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

N-cyclohexyl-2-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 21207150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).