3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylic acid

C13H13BrN2O3S — CID 114914813

IUPAC3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylic acid
SMILESCCn1cc(Br)cc1C(=O)Nc1c(C)csc1C(=O)O
InChIInChI=1S/C13H13BrN2O3S/c1-3-16-5-8(14)4-9(16)12(17)15-10-7(2)6-20-11(10)13(18)19/h4-6H,3H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyZJEQZCOSWPRUHE-UHFFFAOYSA-N
MW357.23 g/mol
LogP3.59
Rot. Bonds4

About 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylic acid

3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylic acid (PubChem CID 114914813) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylic acid
PubChem CID114914813
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Name3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylic acid
SMILESCCn1cc(Br)cc1C(=O)Nc1c(C)csc1C(=O)O
InChIInChI=1S/C13H13BrN2O3S/c1-3-16-5-8(14)4-9(16)12(17)15-10-7(2)6-20-11(10)13(18)19/h4-6H,3H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyZJEQZCOSWPRUHE-UHFFFAOYSA-N
XLogP3.59
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43640635
4-bromo-N-(2,5-difluoro-4-methylphenyl)-1-ethylpyrrole-2-carboxamide
CID 103586259
3-[(3,5-dimethylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914554
4-bromo-1-ethyl-N-[(3-methylthiophen-2-yl)methyl]pyrrole-2-carboxamide
CID 78990952
4-bromo-1-ethyl-N-(2,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 62816949
4-bromo-N-(2-bromo-5-fluorophenyl)-1-ethylpyrrole-2-carboxamide
CID 103753374
3-[(2-bromo-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914905
4-bromo-N-(3-carbamoylthiophen-2-yl)-1-ethylpyrrole-2-carboxamide
CID 54877612
4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-fluorobenzoic acid
CID 63189791
3-[(3-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylic acid
CID 114914888
2-[1-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66378843
4-bromo-1-ethyl-N-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxamide
CID 62728987

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylic acid (CID 114914813) is 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylic acid is CCn1cc(Br)cc1C(=O)Nc1c(C)csc1C(=O)O.
What is the InChIKey of 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylic acid?
The InChIKey is ZJEQZCOSWPRUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-3-16-5-8(14)4-9(16)12(17)15-10-7(2)6-20-11(10)13(18)19/h4-6H,3H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylic acid?
3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylic acid has a molecular weight of 357.23 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 114914813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).