4-cyano-1-methyl-3-(4-thiophen-2-ylphenyl)pyrrole-2-carboxylic acid;methanethiol

C18H16N2O2S2 — CID 143040555

IUPAC4-cyano-1-methyl-3-(4-thiophen-2-ylphenyl)pyrrole-2-carboxylic acid;methanethiol
SMILESCS.Cn1cc(C#N)c(-c2ccc(-c3cccs3)cc2)c1C(=O)O
InChIInChI=1S/C17H12N2O2S.CH4S/c1-19-10-13(9-18)15(16(19)17(20)21)12-6-4-11(5-7-12)14-3-2-8-22-14;1-2/h2-8,10H,1H3,(H,20,21);2H,1H3
InChIKeyZRSJNUJPKCWBKV-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.54
Rot. Bonds3

About 4-cyano-1-methyl-3-(4-thiophen-2-ylphenyl)pyrrole-2-carboxylic acid;methanethiol

4-cyano-1-methyl-3-(4-thiophen-2-ylphenyl)pyrrole-2-carboxylic acid;methanethiol (PubChem CID 143040555) has the molecular formula C18H16N2O2S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-cyano-1-methyl-3-(4-thiophen-2-ylphenyl)pyrrole-2-carboxylic acid;methanethiol.

Molecular Properties

Compound Name4-cyano-1-methyl-3-(4-thiophen-2-ylphenyl)pyrrole-2-carboxylic acid;methanethiol
PubChem CID143040555
Molecular FormulaC18H16N2O2S2
Molecular Weight356.47 g/mol
Exact Mass356.07
IUPAC Name4-cyano-1-methyl-3-(4-thiophen-2-ylphenyl)pyrrole-2-carboxylic acid;methanethiol
SMILESCS.Cn1cc(C#N)c(-c2ccc(-c3cccs3)cc2)c1C(=O)O
InChIInChI=1S/C17H12N2O2S.CH4S/c1-19-10-13(9-18)15(16(19)17(20)21)12-6-4-11(5-7-12)14-3-2-8-22-14;1-2/h2-8,10H,1H3,(H,20,21);2H,1H3
InChIKeyZRSJNUJPKCWBKV-UHFFFAOYSA-N
XLogP4.54
TPSA66.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid;ethane
CID 143040667
3-(4-acetylphenyl)-4-cyano-1-methylpyrrole-2-carboxylic acid
CID 143040597
4-cyano-1-methyl-3-(4-pyridin-3-ylphenyl)pyrrole-2-carboxylic acid
CID 143040606
4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylic acid
CID 70334414
3-[4-[(2-chlorophenyl)methoxy]phenyl]-4-cyano-1-methylpyrrole-2-carboxylic acid
CID 70334800
4-cyano-3-[4-[2-(methanesulfonamido)ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;ethane
CID 143040290
4-(4-thiophen-2-ylphenyl)benzoic acid
CID 53472759
1-methyl-4-thiophen-2-ylpyrrole-2-carboxylic acid
CID 117001368
ethyl 4-cyano-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylate
CID 69020185
ethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane
CID 143040541
ethyl 4-cyano-3-[4-(2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate
CID 70334684
ethyl 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylate
CID 70950123

Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-methyl-3-(4-thiophen-2-ylphenyl)pyrrole-2-carboxylic acid;methanethiol?
The IUPAC name of 4-cyano-1-methyl-3-(4-thiophen-2-ylphenyl)pyrrole-2-carboxylic acid;methanethiol (CID 143040555) is 4-cyano-1-methyl-3-(4-thiophen-2-ylphenyl)pyrrole-2-carboxylic acid;methanethiol.
What is the SMILES notation for 4-cyano-1-methyl-3-(4-thiophen-2-ylphenyl)pyrrole-2-carboxylic acid;methanethiol?
The canonical SMILES for 4-cyano-1-methyl-3-(4-thiophen-2-ylphenyl)pyrrole-2-carboxylic acid;methanethiol is CS.Cn1cc(C#N)c(-c2ccc(-c3cccs3)cc2)c1C(=O)O.
What is the InChIKey of 4-cyano-1-methyl-3-(4-thiophen-2-ylphenyl)pyrrole-2-carboxylic acid;methanethiol?
The InChIKey is ZRSJNUJPKCWBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S.CH4S/c1-19-10-13(9-18)15(16(19)17(20)21)12-6-4-11(5-7-12)14-3-2-8-22-14;1-2/h2-8,10H,1H3,(H,20,21);2H,1H3.
What are the key properties of 4-cyano-1-methyl-3-(4-thiophen-2-ylphenyl)pyrrole-2-carboxylic acid;methanethiol?
4-cyano-1-methyl-3-(4-thiophen-2-ylphenyl)pyrrole-2-carboxylic acid;methanethiol has a molecular weight of 356.47 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-methyl-3-(4-thiophen-2-ylphenyl)pyrrole-2-carboxylic acid;methanethiol is sourced from PubChem (CID 143040555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).