2-[(5-nitro-2-phenylsulfanylphenyl)methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C27H22N4O3S2 — CID 126116404

About 2-[(5-nitro-2-phenylsulfanylphenyl)methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(5-nitro-2-phenylsulfanylphenyl)methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126116404) has the molecular formula C27H22N4O3S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[(5-nitro-2-phenylsulfanylphenyl)methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(5-nitro-2-phenylsulfanylphenyl)methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126116404
• Molecular Formula: C27H22N4O3S2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.11
• IUPAC Name: 2-[(5-nitro-2-phenylsulfanylphenyl)methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(Nc1cccnc1)c1c(N=Cc2cc([N+](=O)[O-])ccc2Sc2ccccc2)sc2c1CCCC2
• InChI: InChI=1S/C27H22N4O3S2/c32-26(30-19-7-6-14-28-17-19)25-22-10-4-5-11-24(22)36-27(25)29-16-18-15-20(31(33)34)12-13-23(18)35-21-8-2-1-3-9-21/h1-3,6-9,12-17H,4-5,10-11H2,(H,30,32)
• InChIKey: QYMVSGWRLRVZII-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 97.49 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	514.63
LogP ≤ 5	7.08
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 2-[(5-nitro-2-phenylsulfanylphenyl)methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[(5-nitro-2-phenylsulfanylphenyl)methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126116404) is 2-[(5-nitro-2-phenylsulfanylphenyl)methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[(5-nitro-2-phenylsulfanylphenyl)methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[(5-nitro-2-phenylsulfanylphenyl)methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1cccnc1)c1c(N=Cc2cc([N+](=O)[O-])ccc2Sc2ccccc2)sc2c1CCCC2.

What is the InChIKey of 2-[(5-nitro-2-phenylsulfanylphenyl)methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is QYMVSGWRLRVZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3S2/c32-26(30-19-7-6-14-28-17-19)25-22-10-4-5-11-24(22)36-27(25)29-16-18-15-20(31(33)34)12-13-23(18)35-21-8-2-1-3-9-21/h1-3,6-9,12-17H,4-5,10-11H2,(H,30,32).

What are the key properties of 2-[(5-nitro-2-phenylsulfanylphenyl)methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[(5-nitro-2-phenylsulfanylphenyl)methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-nitro-2-phenylsulfanylphenyl)methylideneamino]-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126116404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).