methyl 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoate

C17H12N2O2S — CID 58003650

IUPACmethyl 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2cc(C#N)c(-c3cccs3)c2)cc1
InChIInChI=1S/C17H12N2O2S/c1-21-17(20)12-4-6-14(7-5-12)19-10-13(9-18)15(11-19)16-3-2-8-22-16/h2-8,10-11H,1H3
InChIKeyZSONWXXQFVOBSY-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.86
Rot. Bonds3

About methyl 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoate

methyl 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoate (PubChem CID 58003650) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoate
PubChem CID58003650
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Namemethyl 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2cc(C#N)c(-c3cccs3)c2)cc1
InChIInChI=1S/C17H12N2O2S/c1-21-17(20)12-4-6-14(7-5-12)19-10-13(9-18)15(11-19)16-3-2-8-22-16/h2-8,10-11H,1H3
InChIKeyZSONWXXQFVOBSY-UHFFFAOYSA-N
XLogP3.86
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[3-(4-chlorophenyl)-4-cyanopyrrol-1-yl]benzoate
CID 58003631
methyl 4-[(3-cyanothiophen-2-yl)carbamoyl]benzoate
CID 2137661
dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate
CID 5323903
dimethyl 2-cyano-3,5-dimethyl-7-thiophen-2-ylindolizine-6,8-dicarboxylate
CID 101187128
2,5-dithiophen-2-ylbenzene-1,4-dicarbonitrile
CID 3632903
4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid
CID 145494387
methyl 2-hydroxy-6-thiophen-2-ylbenzoate
CID 15679686
ethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate
CID 59477553
methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate
CID 58003674
1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid
CID 59477916
4-[3-(5-chlorothiophen-2-yl)-4-cyanopyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methoxyphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(2-methylphenyl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(1-methylpyrrol-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(3-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-[3-cyano-4-(5-methylthiophen-2-yl)pyrrol-1-yl]benzoic acid;4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoic acid;4-[3-cyano-4-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid
CID 157287016
4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
CID 59477754

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoate?
The IUPAC name of methyl 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoate (CID 58003650) is methyl 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoate.
What is the SMILES notation for methyl 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoate?
The canonical SMILES for methyl 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoate is COC(=O)c1ccc(-n2cc(C#N)c(-c3cccs3)c2)cc1.
What is the InChIKey of methyl 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoate?
The InChIKey is ZSONWXXQFVOBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S/c1-21-17(20)12-4-6-14(7-5-12)19-10-13(9-18)15(11-19)16-3-2-8-22-16/h2-8,10-11H,1H3.
What are the key properties of methyl 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoate?
methyl 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoate has a molecular weight of 308.36 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)benzoate is sourced from PubChem (CID 58003650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).