4,5-dimethyl-3-pyrrol-1-ylthiophene-2-carboxylic acid

C11H11NO2S — CID 534188

IUPAC4,5-dimethyl-3-pyrrol-1-ylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)c(-n2cccc2)c1C
InChIInChI=1S/C11H11NO2S/c1-7-8(2)15-10(11(13)14)9(7)12-5-3-4-6-12/h3-6H,1-2H3,(H,13,14)
InChIKeyWDTCFRQSOXGEIO-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.85
Rot. Bonds2

About 4,5-dimethyl-3-pyrrol-1-ylthiophene-2-carboxylic acid

4,5-dimethyl-3-pyrrol-1-ylthiophene-2-carboxylic acid (PubChem CID 534188) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 4,5-dimethyl-3-pyrrol-1-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-3-pyrrol-1-ylthiophene-2-carboxylic acid
PubChem CID534188
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name4,5-dimethyl-3-pyrrol-1-ylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)c(-n2cccc2)c1C
InChIInChI=1S/C11H11NO2S/c1-7-8(2)15-10(11(13)14)9(7)12-5-3-4-6-12/h3-6H,1-2H3,(H,13,14)
InChIKeyWDTCFRQSOXGEIO-UHFFFAOYSA-N
XLogP2.85
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5,6,7-Tetrahydro-2-(1H-pyrrol-1-yl)benzo(b)thiophene-3-carboxylic acid
CID 913166
3-(1H-pyrrol-1-yl)thiophene-2-carboxylic acid
CID 2776534
4,5-Dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carboxylic acid
CID 900051
3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carboxylic acid
CID 2808418
4-methyl-3-(1H-pyrrol-1-yl)-2-thiophenecarboxylic acid
CID 3481483
2,5-Dimethyl-1-[(thiophen-2-yl)methyl]-1H-pyrrole-3-carboxylic acid
CID 2736309
5-Methyl-2-pyrrol-1-yl-thiophene-3-carboxylic acid
CID 2748348
2-(1H-pyrrol-1-yl)-4H,5H,7H-thieno(2,3-c)thiopyran-3-carboxylic acid
CID 7131406
methyl 3-(1H-pyrrol-1-yl)thiophene-2-carboxylate
CID 522560
5,6-Dihydro-2-(1H-pyrrol-1-yl)-4H-cyclopenta(b)thiophene-3-carboxylic acid
CID 6618894
3-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 754329
3-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethylthiophene-2-carboxylic acid
CID 754331

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-pyrrol-1-ylthiophene-2-carboxylic acid?
The IUPAC name of 4,5-dimethyl-3-pyrrol-1-ylthiophene-2-carboxylic acid (CID 534188) is 4,5-dimethyl-3-pyrrol-1-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-3-pyrrol-1-ylthiophene-2-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-3-pyrrol-1-ylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)c(-n2cccc2)c1C.
What is the InChIKey of 4,5-dimethyl-3-pyrrol-1-ylthiophene-2-carboxylic acid?
The InChIKey is WDTCFRQSOXGEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-7-8(2)15-10(11(13)14)9(7)12-5-3-4-6-12/h3-6H,1-2H3,(H,13,14).
What are the key properties of 4,5-dimethyl-3-pyrrol-1-ylthiophene-2-carboxylic acid?
4,5-dimethyl-3-pyrrol-1-ylthiophene-2-carboxylic acid has a molecular weight of 221.28 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-pyrrol-1-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 534188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).