1-[(3-methylthiophen-2-yl)methyl]pyrrole-3-carboxylic acid

C11H11NO2S — CID 121200341

IUPAC1-[(3-methylthiophen-2-yl)methyl]pyrrole-3-carboxylic acid
SMILESCc1ccsc1Cn1ccc(C(=O)O)c1
InChIInChI=1S/C11H11NO2S/c1-8-3-5-15-10(8)7-12-4-2-9(6-12)11(13)14/h2-6H,7H2,1H3,(H,13,14)
InChIKeyMXVSTYYZSMJUFP-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.60
Rot. Bonds3

About 1-[(3-methylthiophen-2-yl)methyl]pyrrole-3-carboxylic acid

1-[(3-methylthiophen-2-yl)methyl]pyrrole-3-carboxylic acid (PubChem CID 121200341) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-[(3-methylthiophen-2-yl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylthiophen-2-yl)methyl]pyrrole-3-carboxylic acid
PubChem CID121200341
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name1-[(3-methylthiophen-2-yl)methyl]pyrrole-3-carboxylic acid
SMILESCc1ccsc1Cn1ccc(C(=O)O)c1
InChIInChI=1S/C11H11NO2S/c1-8-3-5-15-10(8)7-12-4-2-9(6-12)11(13)14/h2-6H,7H2,1H3,(H,13,14)
InChIKeyMXVSTYYZSMJUFP-UHFFFAOYSA-N
XLogP2.60
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methylthiophen-2-yl)methyl]prop-2-enoic acid
CID 116866302
4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]benzoic acid
CID 65056095
1-[(3-methylimidazol-4-yl)methyl]pyrrole-3-carboxylic acid
CID 79103169
2-methyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 82791247
3-methyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 102787300
2-ethyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 82773669
1-but-3-ynylpyrrole-3-carboxylic acid
CID 79103604
1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid
CID 79103700
1-[(4-ethenylphenyl)methyl]pyrrole-3-carboxylic acid
CID 121200079
2-hydroxy-3-(3-methylthiophen-2-yl)propanoic acid
CID 21313688
1-[2-(3-methylthiophen-2-yl)acetyl]piperidin-3-one
CID 115277128
4-(3-methylthiophen-2-yl)butan-2-one
CID 11041114

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylthiophen-2-yl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(3-methylthiophen-2-yl)methyl]pyrrole-3-carboxylic acid (CID 121200341) is 1-[(3-methylthiophen-2-yl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methylthiophen-2-yl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(3-methylthiophen-2-yl)methyl]pyrrole-3-carboxylic acid is Cc1ccsc1Cn1ccc(C(=O)O)c1.
What is the InChIKey of 1-[(3-methylthiophen-2-yl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is MXVSTYYZSMJUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-8-3-5-15-10(8)7-12-4-2-9(6-12)11(13)14/h2-6H,7H2,1H3,(H,13,14).
What are the key properties of 1-[(3-methylthiophen-2-yl)methyl]pyrrole-3-carboxylic acid?
1-[(3-methylthiophen-2-yl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 221.28 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylthiophen-2-yl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 121200341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).