3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid

C13H12N2O4S — CID 43352735

IUPAC3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)Nc2ccsc2C(=O)O)n(C)c1
InChIInChI=1S/C13H12N2O4S/c1-7(16)8-5-10(15(2)6-8)12(17)14-9-3-4-20-11(9)13(18)19/h3-6H,1-2H3,(H,14,17)(H,18,19)
InChIKeyDVSWZYUBQVZMFV-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.24
Rot. Bonds4

About 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid

3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 43352735) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid
PubChem CID43352735
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)Nc2ccsc2C(=O)O)n(C)c1
InChIInChI=1S/C13H12N2O4S/c1-7(16)8-5-10(15(2)6-8)12(17)14-9-3-4-20-11(9)13(18)19/h3-6H,1-2H3,(H,14,17)(H,18,19)
InChIKeyDVSWZYUBQVZMFV-UHFFFAOYSA-N
XLogP2.24
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-[2-(dimethylamino)phenyl]-1-methylpyrrole-2-carboxamide
CID 86929687
3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]benzoic acid
CID 43350862
methyl 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylate
CID 43408988
4-acetyl-1-methylpyrrole-2-carboxylic acid
CID 2764240
6-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]pyridine-2-carboxylic acid
CID 63643592
4-acetyl-1-methyl-N-[2-(2,2,2-trifluoroethylamino)phenyl]pyrrole-2-carboxamide
CID 99773603
4-acetyl-1-methyl-N-(4-phenoxy-3-pyridinyl)pyrrole-2-carboxamide
CID 51103032
4-acetyl-N-[2-[(3-methoxyphenyl)carbamoyl]phenyl]-1-methylpyrrole-2-carboxamide
CID 51257940
4-acetyl-1-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrole-2-carboxamide
CID 71938352
3-[(4-methylsulfanylbenzoyl)amino]thiophene-2-carboxylic acid
CID 43358110
3-[(3-hydroxybenzoyl)amino]thiophene-2-carboxylic acid
CID 16773315
3-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2-carboxylic acid
CID 16774257

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid (CID 43352735) is 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid is CC(=O)c1cc(C(=O)Nc2ccsc2C(=O)O)n(C)c1.
What is the InChIKey of 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is DVSWZYUBQVZMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-7(16)8-5-10(15(2)6-8)12(17)14-9-3-4-20-11(9)13(18)19/h3-6H,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid?
3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 292.32 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43352735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).