2-[(5-chloro-1,3-benzoxazole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid

C20H13ClN2O4S — CID 91116195

IUPAC2-[(5-chloro-1,3-benzoxazole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3nc4cc(Cl)ccc4o3)c2C(=O)O)cc1
InChIInChI=1S/C20H13ClN2O4S/c1-10-2-4-11(5-3-10)13-9-28-19(16(13)20(25)26)23-17(24)18-22-14-8-12(21)6-7-15(14)27-18/h2-9H,1H3,(H,23,24)(H,25,26)
InChIKeyDBSSCUJJOJUPPB-UHFFFAOYSA-N
MW412.85 g/mol
LogP5.47
Rot. Bonds4

About 2-[(5-chloro-1,3-benzoxazole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid

2-[(5-chloro-1,3-benzoxazole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid (PubChem CID 91116195) has the molecular formula C20H13ClN2O4S and a molecular weight of 412.85 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzoxazole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzoxazole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
PubChem CID91116195
Molecular FormulaC20H13ClN2O4S
Molecular Weight412.85 g/mol
Exact Mass412.03
IUPAC Name2-[(5-chloro-1,3-benzoxazole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3nc4cc(Cl)ccc4o3)c2C(=O)O)cc1
InChIInChI=1S/C20H13ClN2O4S/c1-10-2-4-11(5-3-10)13-9-28-19(16(13)20(25)26)23-17(24)18-22-14-8-12(21)6-7-15(14)27-18/h2-9H,1H3,(H,23,24)(H,25,26)
InChIKeyDBSSCUJJOJUPPB-UHFFFAOYSA-N
XLogP5.47
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.85
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(5-bromo-1,3-benzoxazole-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 67207536
2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid
CID 58295584
2-(1,3-benzoxazole-2-carbonylamino)-4-(4-methyl-3-nitrophenyl)thiophene-3-carboxylic acid
CID 53380210
4-(3-chlorophenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 71000646
2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluorophenyl)thiophene-3-carboxylic acid
CID 70239663
4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 89457991
2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid
CID 25225963
2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid
CID 53380517
2-[(5,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 87307939
4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid
CID 913955
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1222700

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzoxazole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[(5-chloro-1,3-benzoxazole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid (CID 91116195) is 2-[(5-chloro-1,3-benzoxazole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(5-chloro-1,3-benzoxazole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(5-chloro-1,3-benzoxazole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3nc4cc(Cl)ccc4o3)c2C(=O)O)cc1.
What is the InChIKey of 2-[(5-chloro-1,3-benzoxazole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid?
The InChIKey is DBSSCUJJOJUPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O4S/c1-10-2-4-11(5-3-10)13-9-28-19(16(13)20(25)26)23-17(24)18-22-14-8-12(21)6-7-15(14)27-18/h2-9H,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[(5-chloro-1,3-benzoxazole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid?
2-[(5-chloro-1,3-benzoxazole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid has a molecular weight of 412.85 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzoxazole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 91116195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).