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

C28H25N3O5S — CID 21207258

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

N-benzyl-2-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 21207258) has the molecular formula C28H25N3O5S and a molecular weight of 515.59 g/mol. Its IUPAC name is N-benzyl-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-benzyl-2-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 21207258
• Molecular Formula: C28H25N3O5S
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.15
• IUPAC Name: N-benzyl-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)NCc2ccccc2)CCCC3)o1
• InChI: InChI=1S/C28H25N3O5S/c1-35-24-15-19(31(33)34)11-13-21(24)23-14-12-20(36-23)17-30-28-26(22-9-5-6-10-25(22)37-28)27(32)29-16-18-7-3-2-4-8-18/h2-4,7-8,11-15,17H,5-6,9-10,16H2,1H3,(H,29,32)/b30-17-
• InChIKey: AAOMWKAGXGWQJU-LQNQUEJISA-N
• XLogP: 6.48
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	6.48
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-benzyl-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-benzyl-2-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 21207258) is N-benzyl-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-benzyl-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-benzyl-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)NCc2ccccc2)CCCC3)o1.

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

The InChIKey is AAOMWKAGXGWQJU-LQNQUEJISA-N. The full InChI is InChI=1S/C28H25N3O5S/c1-35-24-15-19(31(33)34)11-13-21(24)23-14-12-20(36-23)17-30-28-26(22-9-5-6-10-25(22)37-28)27(32)29-16-18-7-3-2-4-8-18/h2-4,7-8,11-15,17H,5-6,9-10,16H2,1H3,(H,29,32)/b30-17-.

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

N-benzyl-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 515.59 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-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 21207258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).