2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid

C18H10BrCl2NO3S — CID 25225371

IUPAC2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2cc(Cl)cc(Cl)c2)c1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C18H10BrCl2NO3S/c19-11-3-1-9(2-4-11)16(23)22-17-15(18(24)25)14(8-26-17)10-5-12(20)7-13(21)6-10/h1-8H,(H,22,23)(H,24,25)
InChIKeyVNJWGWLHJCVWII-UHFFFAOYSA-N
MW471.16 g/mol
LogP6.43
Rot. Bonds4

About 2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid

2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid (PubChem CID 25225371) has the molecular formula C18H10BrCl2NO3S and a molecular weight of 471.16 g/mol. Its IUPAC name is 2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid
PubChem CID25225371
Molecular FormulaC18H10BrCl2NO3S
Molecular Weight471.16 g/mol
Exact Mass468.89
IUPAC Name2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2cc(Cl)cc(Cl)c2)c1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C18H10BrCl2NO3S/c19-11-3-1-9(2-4-11)16(23)22-17-15(18(24)25)14(8-26-17)10-5-12(20)7-13(21)6-10/h1-8H,(H,22,23)(H,24,25)
InChIKeyVNJWGWLHJCVWII-UHFFFAOYSA-N
XLogP6.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.16
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid
CID 139391684
4-(3-chlorophenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 71000646
2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid
CID 25225963
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225583
4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid
CID 123467107
2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
CID 829695
4-(4-bromophenyl)-2-[(4-iodobenzoyl)amino]thiophene-3-carboxylic acid;ethyl 2-[(4-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 87548490
4-[(4-bromobenzoyl)amino]-2-(3-chlorophenyl)thiophene-3-carboxylic acid
CID 67052311
4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 89458111
methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 3653251
4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid
CID 67225295

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid (CID 25225371) is 2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2cc(Cl)cc(Cl)c2)c1C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid?
The InChIKey is VNJWGWLHJCVWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrCl2NO3S/c19-11-3-1-9(2-4-11)16(23)22-17-15(18(24)25)14(8-26-17)10-5-12(20)7-13(21)6-10/h1-8H,(H,22,23)(H,24,25).
What are the key properties of 2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid?
2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid has a molecular weight of 471.16 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 25225371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).