4-(4-chlorophenyl)-2-[(1-oxido-2H-benzimidazol-1-ium-5-carbonyl)amino]thiophene-3-carboxylic acid

C19H12ClN3O4S — CID 89458366

IUPAC4-(4-chlorophenyl)-2-[(1-oxido-2H-benzimidazol-1-ium-5-carbonyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2c(c1)=NC[N+]=2[O-]
InChIInChI=1S/C19H12ClN3O4S/c20-12-4-1-10(2-5-12)13-8-28-18(16(13)19(25)26)22-17(24)11-3-6-15-14(7-11)21-9-23(15)27/h1-8H,9H2,(H,22,24)(H,25,26)
InChIKeyHVHPUOIENLEFMQ-UHFFFAOYSA-N
MW413.84 g/mol
LogP2.60
Rot. Bonds4

About 4-(4-chlorophenyl)-2-[(1-oxido-2H-benzimidazol-1-ium-5-carbonyl)amino]thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-[(1-oxido-2H-benzimidazol-1-ium-5-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 89458366) has the molecular formula C19H12ClN3O4S and a molecular weight of 413.84 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[(1-oxido-2H-benzimidazol-1-ium-5-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[(1-oxido-2H-benzimidazol-1-ium-5-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID89458366
Molecular FormulaC19H12ClN3O4S
Molecular Weight413.84 g/mol
Exact Mass413.02
IUPAC Name4-(4-chlorophenyl)-2-[(1-oxido-2H-benzimidazol-1-ium-5-carbonyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2c(c1)=NC[N+]=2[O-]
InChIInChI=1S/C19H12ClN3O4S/c20-12-4-1-10(2-5-12)13-8-28-18(16(13)19(25)26)22-17(24)11-3-6-15-14(7-11)21-9-23(15)27/h1-8H,9H2,(H,22,24)(H,25,26)
InChIKeyHVHPUOIENLEFMQ-UHFFFAOYSA-N
XLogP2.60
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid
CID 25225963
4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid
CID 67225295
4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225583
2-[(3-fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 25225584
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779
2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid
CID 25225371
4-(3-chlorophenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 71000646
2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
CID 829695
4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid
CID 913955
2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid
CID 139391684
methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[(1-oxido-2H-benzimidazol-1-ium-5-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-[(1-oxido-2H-benzimidazol-1-ium-5-carbonyl)amino]thiophene-3-carboxylic acid (CID 89458366) is 4-(4-chlorophenyl)-2-[(1-oxido-2H-benzimidazol-1-ium-5-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[(1-oxido-2H-benzimidazol-1-ium-5-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-[(1-oxido-2H-benzimidazol-1-ium-5-carbonyl)amino]thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc2c(c1)=NC[N+]=2[O-].
What is the InChIKey of 4-(4-chlorophenyl)-2-[(1-oxido-2H-benzimidazol-1-ium-5-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is HVHPUOIENLEFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O4S/c20-12-4-1-10(2-5-12)13-8-28-18(16(13)19(25)26)22-17(24)11-3-6-15-14(7-11)21-9-23(15)27/h1-8H,9H2,(H,22,24)(H,25,26).
What are the key properties of 4-(4-chlorophenyl)-2-[(1-oxido-2H-benzimidazol-1-ium-5-carbonyl)amino]thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-[(1-oxido-2H-benzimidazol-1-ium-5-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 413.84 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[(1-oxido-2H-benzimidazol-1-ium-5-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 89458366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).