3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid

C19H17NO4S — CID 1317731

IUPAC3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCOC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2cccs2)c1
InChIInChI=1S/C19H17NO4S/c1-24-19(23)13-4-2-5-15(12-13)20-14(8-10-18(21)22)7-9-16(20)17-6-3-11-25-17/h2-7,9,11-12H,8,10H2,1H3,(H,21,22)
InChIKeySYHQAWOZQRZIIG-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.01
Rot. Bonds6

About 3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid

3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (PubChem CID 1317731) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
PubChem CID1317731
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid
SMILESCOC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2cccs2)c1
InChIInChI=1S/C19H17NO4S/c1-24-19(23)13-4-2-5-15(12-13)20-14(8-10-18(21)22)7-9-16(20)17-6-3-11-25-17/h2-7,9,11-12H,8,10H2,1H3,(H,21,22)
InChIKeySYHQAWOZQRZIIG-UHFFFAOYSA-N
XLogP4.01
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Cyclohexyl-4-Methyl-5-Phenyl-4h-Thieno[3,2-B]pyrrole-2-Carboxylic Acid
CID 11163587
Methyl 2-thien-2-ylquinoline-4-carboxylate
CID 3577080
3-[1-(2-phenylethyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
CID 893906
3-[1-(4-Acetylphenyl)-5-thiophen-2-yl-2-pyrrolyl]propanoic acid
CID 893928
3-(1-(3,4-dimethylphenyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl)propanoic acid
CID 707498
4-[2-(2-Carboxyethyl)-5-thiophen-2-ylpyrrol-1-yl]benzoic acid
CID 894375
3-[1-(4-carbamoylphenyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
CID 935325
3-{1-[4-(ethoxycarbonyl)phenyl]-5-(thiophen-2-yl)-1H-pyrrol-2-yl}propanoic acid
CID 1261978
3-[1-(3-acetylphenyl)-5-(2-thienyl)-1H-pyrrol-2-yl]propanoic acid
CID 894054
3-[1-(2-{[2-(methoxycarbonyl)phenyl]amino}-2-oxoethyl)-5-(2-thienyl)-1H-pyrrol-2-yl]propanoic acid
CID 1264022
3-[1-(4-methylphenyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
CID 3654599
3-[1-(4-ethylphenyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
CID 3654885

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid (CID 1317731) is 3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is COC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2cccs2)c1.
What is the InChIKey of 3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
The InChIKey is SYHQAWOZQRZIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-24-19(23)13-4-2-5-15(12-13)20-14(8-10-18(21)22)7-9-16(20)17-6-3-11-25-17/h2-7,9,11-12H,8,10H2,1H3,(H,21,22).
What are the key properties of 3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid?
3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid has a molecular weight of 355.42 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1317731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).