2-[1-(3-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]acetic acid

C17H15NO2S — CID 3584418

IUPAC2-[1-(3-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]acetic acid
SMILESCc1cccc(-n2c(CC(=O)O)ccc2-c2cccs2)c1
InChIInChI=1S/C17H15NO2S/c1-12-4-2-5-13(10-12)18-14(11-17(19)20)7-8-15(18)16-6-3-9-21-16/h2-10H,11H2,1H3,(H,19,20)
InChIKeyWJCMCTOCBDRATH-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.14
Rot. Bonds4

About 2-[1-(3-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]acetic acid

2-[1-(3-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]acetic acid (PubChem CID 3584418) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[1-(3-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]acetic acid
PubChem CID3584418
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name2-[1-(3-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]acetic acid
SMILESCc1cccc(-n2c(CC(=O)O)ccc2-c2cccs2)c1
InChIInChI=1S/C17H15NO2S/c1-12-4-2-5-13(10-12)18-14(11-17(19)20)7-8-15(18)16-6-3-9-21-16/h2-10H,11H2,1H3,(H,19,20)
InChIKeyWJCMCTOCBDRATH-UHFFFAOYSA-N
XLogP4.14
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

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CID 722908
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2-(5-methyl-3-oxo-1-thiophen-2-ylinden-2-yl)acetic acid
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2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
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4-(3-methylphenyl)-3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1,2,4-triazole
CID 7112686
(3-methylphenyl) 2-thiophen-2-ylacetate
CID 532771
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
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2-(1-methyl-2-thiophen-2-ylbenzimidazol-5-yl)acetic acid
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1-[4-(3-methylphenyl)piperazin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 31858971
2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3981230
2-methyl-1-phenyl-5-thiophen-2-ylpyrazol-2-ium-3-carboxylic acid
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2-[2-(3-methylphenyl)tetrazol-5-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]acetic acid?
The IUPAC name of 2-[1-(3-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]acetic acid (CID 3584418) is 2-[1-(3-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[1-(3-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]acetic acid is Cc1cccc(-n2c(CC(=O)O)ccc2-c2cccs2)c1.
What is the InChIKey of 2-[1-(3-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]acetic acid?
The InChIKey is WJCMCTOCBDRATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-12-4-2-5-13(10-12)18-14(11-17(19)20)7-8-15(18)16-6-3-9-21-16/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of 2-[1-(3-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]acetic acid?
2-[1-(3-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]acetic acid has a molecular weight of 297.38 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]acetic acid is sourced from PubChem (CID 3584418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).