3-[5-(4-methylphenyl)-1-(thiophene-2-carbonylamino)pyrrol-2-yl]propanoic acid

C19H18N2O3S — CID 2232362

IUPAC3-[5-(4-methylphenyl)-1-(thiophene-2-carbonylamino)pyrrol-2-yl]propanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2cccs2)cc1
InChIInChI=1S/C19H18N2O3S/c1-13-4-6-14(7-5-13)16-10-8-15(9-11-18(22)23)21(16)20-19(24)17-3-2-12-25-17/h2-8,10,12H,9,11H2,1H3,(H,20,24)(H,22,23)
InChIKeyMDRHTSRAVDFVGT-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.93
Rot. Bonds6

About 3-[5-(4-methylphenyl)-1-(thiophene-2-carbonylamino)pyrrol-2-yl]propanoic acid

3-[5-(4-methylphenyl)-1-(thiophene-2-carbonylamino)pyrrol-2-yl]propanoic acid (PubChem CID 2232362) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)-1-(thiophene-2-carbonylamino)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-methylphenyl)-1-(thiophene-2-carbonylamino)pyrrol-2-yl]propanoic acid
PubChem CID2232362
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name3-[5-(4-methylphenyl)-1-(thiophene-2-carbonylamino)pyrrol-2-yl]propanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2cccs2)cc1
InChIInChI=1S/C19H18N2O3S/c1-13-4-6-14(7-5-13)16-10-8-15(9-11-18(22)23)21(16)20-19(24)17-3-2-12-25-17/h2-8,10,12H,9,11H2,1H3,(H,20,24)(H,22,23)
InChIKeyMDRHTSRAVDFVGT-UHFFFAOYSA-N
XLogP3.93
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylphenyl)-1-(thiophene-2-carbonylamino)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-methylphenyl)-1-(thiophene-2-carbonylamino)pyrrol-2-yl]propanoic acid (CID 2232362) is 3-[5-(4-methylphenyl)-1-(thiophene-2-carbonylamino)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-methylphenyl)-1-(thiophene-2-carbonylamino)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-methylphenyl)-1-(thiophene-2-carbonylamino)pyrrol-2-yl]propanoic acid is Cc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2cccs2)cc1.
What is the InChIKey of 3-[5-(4-methylphenyl)-1-(thiophene-2-carbonylamino)pyrrol-2-yl]propanoic acid?
The InChIKey is MDRHTSRAVDFVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-13-4-6-14(7-5-13)16-10-8-15(9-11-18(22)23)21(16)20-19(24)17-3-2-12-25-17/h2-8,10,12H,9,11H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 3-[5-(4-methylphenyl)-1-(thiophene-2-carbonylamino)pyrrol-2-yl]propanoic acid?
3-[5-(4-methylphenyl)-1-(thiophene-2-carbonylamino)pyrrol-2-yl]propanoic acid has a molecular weight of 354.43 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylphenyl)-1-(thiophene-2-carbonylamino)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 2232362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).