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

C19H16NO4S- — CID 3526274

IUPAC3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoate
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)/p-1
InChIKeySYHQAWOZQRZIIG-UHFFFAOYSA-M
MW354.41 g/mol
LogP2.67
Rot. Bonds6

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

3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoate (PubChem CID 3526274) has the molecular formula C19H16NO4S- and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoate.

Molecular Properties

Compound Name3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoate
PubChem CID3526274
Molecular FormulaC19H16NO4S-
Molecular Weight354.41 g/mol
Exact Mass354.08
IUPAC Name3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoate
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)/p-1
InChIKeySYHQAWOZQRZIIG-UHFFFAOYSA-M
XLogP2.67
TPSA71.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-thien-2-ylquinoline-4-carboxylate
CID 3577080
3-[1-[3-(methoxycarbonyl)phenyl]-5-(2-thienyl)-1H-pyrrol-2-yl]propanoic acid
CID 1317731
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
2-(3-Formyl-2,5-dimethyl-1-pyrrolyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester
CID 879331
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
ethyl 2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 717635
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
Ethyl 2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 2879073

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoate?
The IUPAC name of 3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoate (CID 3526274) is 3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoate.
What is the SMILES notation for 3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoate?
The canonical SMILES for 3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoate 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]propanoate?
The InChIKey is SYHQAWOZQRZIIG-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoate?
3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoate has a molecular weight of 354.41 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxycarbonylphenyl)-5-thiophen-2-ylpyrrol-2-yl]propanoate is sourced from PubChem (CID 3526274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).