4-chloro-1-(1-thiophen-3-ylpropan-2-yl)pyrrole-2-carboxylic acid

C12H12ClNO2S — CID 114604363

IUPAC4-chloro-1-(1-thiophen-3-ylpropan-2-yl)pyrrole-2-carboxylic acid
SMILESCC(Cc1ccsc1)n1cc(Cl)cc1C(=O)O
InChIInChI=1S/C12H12ClNO2S/c1-8(4-9-2-3-17-7-9)14-6-10(13)5-11(14)12(15)16/h2-3,5-8H,4H2,1H3,(H,15,16)
InChIKeyKHUXUBJXRLGILM-UHFFFAOYSA-N
MW269.75 g/mol
LogP3.70
Rot. Bonds4

About 4-chloro-1-(1-thiophen-3-ylpropan-2-yl)pyrrole-2-carboxylic acid

4-chloro-1-(1-thiophen-3-ylpropan-2-yl)pyrrole-2-carboxylic acid (PubChem CID 114604363) has the molecular formula C12H12ClNO2S and a molecular weight of 269.75 g/mol. Its IUPAC name is 4-chloro-1-(1-thiophen-3-ylpropan-2-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(1-thiophen-3-ylpropan-2-yl)pyrrole-2-carboxylic acid
PubChem CID114604363
Molecular FormulaC12H12ClNO2S
Molecular Weight269.75 g/mol
Exact Mass269.03
IUPAC Name4-chloro-1-(1-thiophen-3-ylpropan-2-yl)pyrrole-2-carboxylic acid
SMILESCC(Cc1ccsc1)n1cc(Cl)cc1C(=O)O
InChIInChI=1S/C12H12ClNO2S/c1-8(4-9-2-3-17-7-9)14-6-10(13)5-11(14)12(15)16/h2-3,5-8H,4H2,1H3,(H,15,16)
InChIKeyKHUXUBJXRLGILM-UHFFFAOYSA-N
XLogP3.70
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carboxylic acid
CID 61477345
2-chloro-1-[2,5-dimethyl-1-(1-thiophen-3-ylpropan-2-yl)pyrrol-3-yl]propan-1-one
CID 61477723
2-chloro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
CID 62711700
3-methyl-1-thiophen-3-ylbutan-2-ol
CID 62605936
1-thiophen-3-ylbutane-2,3-diol
CID 103452838
2-[[5-methyl-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61474743
5-chloro-1-(1-thiophen-3-ylpropan-2-yl)benzimidazol-2-amine
CID 61474502
[3-(1-thiophen-3-ylpropan-2-yl)imidazol-4-yl]methanol
CID 66150617
2-[[5-amino-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573725
5-methyl-2-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
CID 62516052
4-methyl-2-(propan-2-ylamino)-1-thiophen-3-ylpentan-3-one
CID 59838371
4-methyl-1-thiophen-3-ylpentane-2,3-diol
CID 103456677

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1-thiophen-3-ylpropan-2-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-(1-thiophen-3-ylpropan-2-yl)pyrrole-2-carboxylic acid (CID 114604363) is 4-chloro-1-(1-thiophen-3-ylpropan-2-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(1-thiophen-3-ylpropan-2-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-(1-thiophen-3-ylpropan-2-yl)pyrrole-2-carboxylic acid is CC(Cc1ccsc1)n1cc(Cl)cc1C(=O)O.
What is the InChIKey of 4-chloro-1-(1-thiophen-3-ylpropan-2-yl)pyrrole-2-carboxylic acid?
The InChIKey is KHUXUBJXRLGILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2S/c1-8(4-9-2-3-17-7-9)14-6-10(13)5-11(14)12(15)16/h2-3,5-8H,4H2,1H3,(H,15,16).
What are the key properties of 4-chloro-1-(1-thiophen-3-ylpropan-2-yl)pyrrole-2-carboxylic acid?
4-chloro-1-(1-thiophen-3-ylpropan-2-yl)pyrrole-2-carboxylic acid has a molecular weight of 269.75 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(1-thiophen-3-ylpropan-2-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).