2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrole-3-carboxylic acid

C15H17NO2S — CID 2736901

IUPAC2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrole-3-carboxylic acid
SMILESCSCCn1c(-c2ccccc2)cc(C(=O)O)c1C
InChIInChI=1S/C15H17NO2S/c1-11-13(15(17)18)10-14(16(11)8-9-19-2)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,17,18)
InChIKeyCRMIMMZBNCPQQD-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.52
Rot. Bonds5

About 2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrole-3-carboxylic acid

2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrole-3-carboxylic acid (PubChem CID 2736901) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrole-3-carboxylic acid
PubChem CID2736901
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrole-3-carboxylic acid
SMILESCSCCn1c(-c2ccccc2)cc(C(=O)O)c1C
InChIInChI=1S/C15H17NO2S/c1-11-13(15(17)18)10-14(16(11)8-9-19-2)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,17,18)
InChIKeyCRMIMMZBNCPQQD-UHFFFAOYSA-N
XLogP3.52
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
CID 82085719
1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylic acid
CID 2781810
1-(2-methylsulfanylethyl)-2-oxoquinoline-4-carboxylic acid
CID 113473792
2-methyl-5-phenyl-1-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 174421664
3-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-butan-2-ylpropanamide
CID 3394798
1-ethyl-2-methyl-5-pyridin-4-ylpyrrole-3-carboxylic acid
CID 91672243
2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid
CID 18522188
2-methyl-1-[2-(4-methylphenyl)ethyl]-5-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3860213
1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
CID 58358774
5-(3,4-dimethylphenyl)-1-ethyl-2-methylpyrrole-3-carboxylic acid
CID 82089263
ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 4620181
ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 132821654

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrole-3-carboxylic acid?
The IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrole-3-carboxylic acid (CID 2736901) is 2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrole-3-carboxylic acid is CSCCn1c(-c2ccccc2)cc(C(=O)O)c1C.
What is the InChIKey of 2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrole-3-carboxylic acid?
The InChIKey is CRMIMMZBNCPQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-11-13(15(17)18)10-14(16(11)8-9-19-2)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrole-3-carboxylic acid?
2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrole-3-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrole-3-carboxylic acid is sourced from PubChem (CID 2736901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).