4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid

C15H13NO2S — CID 3466413

IUPAC4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCc1ccc(Cn2c(C(=O)O)cc3sccc32)cc1
InChIInChI=1S/C15H13NO2S/c1-10-2-4-11(5-3-10)9-16-12-6-7-19-14(12)8-13(16)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyLKKGEPKUCBGPGC-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.76
Rot. Bonds3

About 4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid

4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid (PubChem CID 3466413) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid
PubChem CID3466413
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC Name4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCc1ccc(Cn2c(C(=O)O)cc3sccc32)cc1
InChIInChI=1S/C15H13NO2S/c1-10-2-4-11(5-3-10)9-16-12-6-7-19-14(12)8-13(16)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyLKKGEPKUCBGPGC-UHFFFAOYSA-N
XLogP3.76
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid?
The IUPAC name of 4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid (CID 3466413) is 4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid?
The canonical SMILES for 4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid is Cc1ccc(Cn2c(C(=O)O)cc3sccc32)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid?
The InChIKey is LKKGEPKUCBGPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S/c1-10-2-4-11(5-3-10)9-16-12-6-7-19-14(12)8-13(16)15(17)18/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid?
4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid is sourced from PubChem (CID 3466413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).