N-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C23H19ClN4O3S — CID 3285582

About N-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 3285582) has the molecular formula C23H19ClN4O3S and a molecular weight of 466.95 g/mol. Its IUPAC name is N-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 3285582
• Molecular Formula: C23H19ClN4O3S
• Molecular Weight: 466.95 g/mol
• Exact Mass: 466.09
• IUPAC Name: N-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: Cc1c(Cl)cccc1-n1c(C)cc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c1C
• InChI: InChI=1S/C23H19ClN4O3S/c1-13-9-17(15(3)27(13)20-6-4-5-19(24)14(20)2)12-25-26-23(29)22-11-16-10-18(28(30)31)7-8-21(16)32-22/h4-12H,1-3H3,(H,26,29)
• InChIKey: HVIWKUKGNAAIIV-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 89.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.95
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 3285582) is N-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is Cc1c(Cl)cccc1-n1c(C)cc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c1C.

What is the InChIKey of N-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is HVIWKUKGNAAIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3S/c1-13-9-17(15(3)27(13)20-6-4-5-19(24)14(20)2)12-25-26-23(29)22-11-16-10-18(28(30)31)7-8-21(16)32-22/h4-12H,1-3H3,(H,26,29).

What are the key properties of N-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

N-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 466.95 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3285582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).