4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid

C19H14BrNO4S — CID 89458111

IUPAC4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(O)c(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)c1
InChIInChI=1S/C19H14BrNO4S/c1-10-2-7-15(22)13(8-10)17(23)21-18-16(19(24)25)14(9-26-18)11-3-5-12(20)6-4-11/h2-9,22H,1H3,(H,21,23)(H,24,25)
InChIKeyBFABKZSTZLFRBR-UHFFFAOYSA-N
MW432.30 g/mol
LogP5.14
Rot. Bonds4

About 4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid

4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 89458111) has the molecular formula C19H14BrNO4S and a molecular weight of 432.30 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID89458111
Molecular FormulaC19H14BrNO4S
Molecular Weight432.30 g/mol
Exact Mass430.98
IUPAC Name4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(O)c(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)c1
InChIInChI=1S/C19H14BrNO4S/c1-10-2-7-15(22)13(8-10)17(23)21-18-16(19(24)25)14(9-26-18)11-3-5-12(20)6-4-11/h2-9,22H,1H3,(H,21,23)(H,24,25)
InChIKeyBFABKZSTZLFRBR-UHFFFAOYSA-N
XLogP5.14
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.30
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
4-(4-bromophenyl)-2-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87308439
2-[(3-fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 25225584
2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid
CID 25225371
4-(4-bromophenyl)-2-[(2-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid
CID 59536006
4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid
CID 123467107
4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 28859808
4-(3-chlorophenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 71000646
2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 25226135
4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid
CID 28859727
4-(2,4-dimethylphenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid
CID 917214
2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid
CID 23736184

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid (CID 89458111) is 4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid is Cc1ccc(O)c(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)c1.
What is the InChIKey of 4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is BFABKZSTZLFRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO4S/c1-10-2-7-15(22)13(8-10)17(23)21-18-16(19(24)25)14(9-26-18)11-3-5-12(20)6-4-11/h2-9,22H,1H3,(H,21,23)(H,24,25).
What are the key properties of 4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid?
4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 432.30 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 89458111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).