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

C22H25N3O4S — CID 135589262

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

N-cyclohexyl-2-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 135589262) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-cyclohexyl-2-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 135589262
• Molecular Formula: C22H25N3O4S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.16
• IUPAC Name: N-cyclohexyl-2-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(NC1CCCCC1)c1c(/N=C\c2cc([N+](=O)[O-])ccc2O)sc2c1CCCC2
• InChI: InChI=1S/C22H25N3O4S/c26-18-11-10-16(25(28)29)12-14(18)13-23-22-20(17-8-4-5-9-19(17)30-22)21(27)24-15-6-2-1-3-7-15/h10-13,15,26H,1-9H2,(H,24,27)/b23-13-
• InChIKey: JUEDOQUYRKQPSB-QRVIBDJDSA-N
• XLogP: 5.05
• TPSA: 104.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
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-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-cyclohexyl-2-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 135589262) is N-cyclohexyl-2-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for N-cyclohexyl-2-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NC1CCCCC1)c1c(/N=C\c2cc([N+](=O)[O-])ccc2O)sc2c1CCCC2.

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

The InChIKey is JUEDOQUYRKQPSB-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H25N3O4S/c26-18-11-10-16(25(28)29)12-14(18)13-23-22-20(17-8-4-5-9-19(17)30-22)21(27)24-15-6-2-1-3-7-15/h10-13,15,26H,1-9H2,(H,24,27)/b23-13-.

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

N-cyclohexyl-2-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 135589262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).