5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,3-dimethylbenzoic acid

C15H14BrNO3S — CID 79976429

IUPAC5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,3-dimethylbenzoic acid
SMILESCc1cc(C(=O)Nc2cc(C)c(C)c(C(=O)O)c2)sc1Br
InChIInChI=1S/C15H14BrNO3S/c1-7-4-10(6-11(9(7)3)15(19)20)17-14(18)12-5-8(2)13(16)21-12/h4-6H,1-3H3,(H,17,18)(H,19,20)
InChIKeyITLKWVSIWHDLHP-UHFFFAOYSA-N
MW368.25 g/mol
LogP4.39
Rot. Bonds3

About 5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,3-dimethylbenzoic acid

5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,3-dimethylbenzoic acid (PubChem CID 79976429) has the molecular formula C15H14BrNO3S and a molecular weight of 368.25 g/mol. Its IUPAC name is 5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,3-dimethylbenzoic acid
PubChem CID79976429
Molecular FormulaC15H14BrNO3S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Name5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,3-dimethylbenzoic acid
SMILESCc1cc(C(=O)Nc2cc(C)c(C)c(C(=O)O)c2)sc1Br
InChIInChI=1S/C15H14BrNO3S/c1-7-4-10(6-11(9(7)3)15(19)20)17-14(18)12-5-8(2)13(16)21-12/h4-6H,1-3H3,(H,17,18)(H,19,20)
InChIKeyITLKWVSIWHDLHP-UHFFFAOYSA-N
XLogP4.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 115295672
5-bromo-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 79981101
5-amino-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 79981158
2,3-dimethyl-5-(1,3-thiazole-5-carbonylamino)benzoic acid
CID 114030951
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-4-chlorobenzoic acid
CID 79981518
5-bromo-4-methyl-N-[4-(methylcarbamoylamino)phenyl]thiophene-2-carboxamide
CID 79959546
5-bromo-N-(6-chloro-5-methyl-3-pyridinyl)-4-methylthiophene-2-carboxamide
CID 103745343
5-bromo-N-(3-hydroxyphenyl)-4-methylthiophene-2-carboxamide
CID 79989528
N-(4-amino-3-bromophenyl)-5-bromo-4-methylthiophene-2-carboxamide
CID 82862298
5-bromo-N-(3,4-difluorophenyl)-4-methylthiophene-2-carboxamide
CID 79934147
5-bromo-N-(4-bromo-2,6-dimethylphenyl)-4-methylthiophene-2-carboxamide
CID 79989758

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,3-dimethylbenzoic acid?
The IUPAC name of 5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,3-dimethylbenzoic acid (CID 79976429) is 5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,3-dimethylbenzoic acid is Cc1cc(C(=O)Nc2cc(C)c(C)c(C(=O)O)c2)sc1Br.
What is the InChIKey of 5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,3-dimethylbenzoic acid?
The InChIKey is ITLKWVSIWHDLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3S/c1-7-4-10(6-11(9(7)3)15(19)20)17-14(18)12-5-8(2)13(16)21-12/h4-6H,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,3-dimethylbenzoic acid?
5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,3-dimethylbenzoic acid has a molecular weight of 368.25 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 79976429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).