N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C19H16ClN3O4S — CID 6243939

About N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 6243939) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 6243939
• Molecular Formula: C19H16ClN3O4S
• Molecular Weight: 417.87 g/mol
• Exact Mass: 417.06
• IUPAC Name: N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: CC(C)Oc1ccc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1Cl
• InChI: InChI=1S/C19H16ClN3O4S/c1-11(2)27-16-5-3-12(7-15(16)20)10-21-22-19(24)18-9-13-8-14(23(25)26)4-6-17(13)28-18/h3-11H,1-2H3,(H,22,24)/b21-10-
• InChIKey: YQVGCDVAYLGNRS-FBHDLOMBSA-N
• XLogP: 5.01
• TPSA: 93.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.87
LogP ≤ 5	5.01
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-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 6243939) is N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is CC(C)Oc1ccc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1Cl.

What is the InChIKey of N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is YQVGCDVAYLGNRS-FBHDLOMBSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c1-11(2)27-16-5-3-12(7-15(16)20)10-21-22-19(24)18-9-13-8-14(23(25)26)4-6-17(13)28-18/h3-11H,1-2H3,(H,22,24)/b21-10-.

What are the key properties of N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 417.87 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 6243939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).