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

C24H23N3O4S — CID 6247635

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

N-benzyl-2-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 6247635) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-benzyl-2-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 6247635
• Molecular Formula: C24H23N3O4S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.14
• IUPAC Name: N-benzyl-2-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H23N3O4S/c1-31-20-12-11-17(13-19(20)27(29)30)15-26-24-22(18-9-5-6-10-21(18)32-24)23(28)25-14-16-7-3-2-4-8-16/h2-4,7-8,11-13,15H,5-6,9-10,14H2,1H3,(H,25,28)/b26-15-
• InChIKey: RDYLLZLRSOEKKY-YSMPRRRNSA-N
• XLogP: 5.22
• TPSA: 93.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	5.22
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-benzyl-2-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-benzyl-2-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 6247635) is N-benzyl-2-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for N-benzyl-2-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1[N+](=O)[O-].

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

The InChIKey is RDYLLZLRSOEKKY-YSMPRRRNSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-31-20-12-11-17(13-19(20)27(29)30)15-26-24-22(18-9-5-6-10-21(18)32-24)23(28)25-14-16-7-3-2-4-8-16/h2-4,7-8,11-13,15H,5-6,9-10,14H2,1H3,(H,25,28)/b26-15-.

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

N-benzyl-2-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6247635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).