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

CID 1354069
CID 1354069
CID 1353745
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CID 2259677
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CID 759999
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CID 163409120
CID 163409120
CID 168278624
CID 168278624
CID 882247
CID 882247
CID 2927062
CID 2927062
CID 67224690
CID 67224690
CID 71009877
CID 71009877
CID 141731450
CID 141731450
CID 168272902
CID 168272902

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).