3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid

C13H9Br2NO3S — CID 43239573

IUPAC3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H9Br2NO3S/c1-6-2-3-7(13(18)19)4-9(6)16-12(17)10-5-8(14)11(15)20-10/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyJKNZWNPEVITVMY-UHFFFAOYSA-N
MW419.09 g/mol
LogP4.53
Rot. Bonds3

About 3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid

3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid (PubChem CID 43239573) has the molecular formula C13H9Br2NO3S and a molecular weight of 419.09 g/mol. Its IUPAC name is 3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid
PubChem CID43239573
Molecular FormulaC13H9Br2NO3S
Molecular Weight419.09 g/mol
Exact Mass416.87
IUPAC Name3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H9Br2NO3S/c1-6-2-3-7(13(18)19)4-9(6)16-12(17)10-5-8(14)11(15)20-10/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyJKNZWNPEVITVMY-UHFFFAOYSA-N
XLogP4.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.09
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 79981305
4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-3-fluorobenzoic acid
CID 79981534
4,5-dibromo-N-(4-methyl-3-pyridinyl)thiophene-2-carboxamide
CID 78941963
4,5-dibromo-N-(3,4-dimethylphenyl)thiophene-2-carboxamide
CID 54557430
4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoic acid
CID 67125632
4,5-dibromo-N-(2-tert-butylphenyl)thiophene-2-carboxamide
CID 78906422
4-bromo-3-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]benzoic acid
CID 107812502
4,5-dibromo-N-(5-carbamoyl-2-chlorophenyl)thiophene-2-carboxamide
CID 78954012
4-methyl-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 120522326
4,5-dibromo-N-(1,5-dimethylpyrazol-4-yl)thiophene-2-carboxamide
CID 4773000
2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-iodobenzoic acid
CID 63405667
4,5-dibromo-N-(2-fluoro-5-methylphenyl)thiophene-2-carboxamide
CID 42971041

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid?
The IUPAC name of 3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid (CID 43239573) is 3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid?
The InChIKey is JKNZWNPEVITVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2NO3S/c1-6-2-3-7(13(18)19)4-9(6)16-12(17)10-5-8(14)11(15)20-10/h2-5H,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid?
3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid has a molecular weight of 419.09 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dibromothiophene-2-carbonyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 43239573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).