1-methyl-5-[4-(thiophene-2-carbonyl)phenyl]pyrrole-2-carbonitrile

C17H12N2OS — CID 24987375

IUPAC1-methyl-5-[4-(thiophene-2-carbonyl)phenyl]pyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1ccc(C(=O)c2cccs2)cc1
InChIInChI=1S/C17H12N2OS/c1-19-14(11-18)8-9-15(19)12-4-6-13(7-5-12)17(20)16-3-2-10-21-16/h2-10H,1H3
InChIKeyKLKMLAMOUPGBFU-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.86
Rot. Bonds3

About 1-methyl-5-[4-(thiophene-2-carbonyl)phenyl]pyrrole-2-carbonitrile

1-methyl-5-[4-(thiophene-2-carbonyl)phenyl]pyrrole-2-carbonitrile (PubChem CID 24987375) has the molecular formula C17H12N2OS and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-methyl-5-[4-(thiophene-2-carbonyl)phenyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-[4-(thiophene-2-carbonyl)phenyl]pyrrole-2-carbonitrile
PubChem CID24987375
Molecular FormulaC17H12N2OS
Molecular Weight292.36 g/mol
Exact Mass292.07
IUPAC Name1-methyl-5-[4-(thiophene-2-carbonyl)phenyl]pyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1ccc(C(=O)c2cccs2)cc1
InChIInChI=1S/C17H12N2OS/c1-19-14(11-18)8-9-15(19)12-4-6-13(7-5-12)17(20)16-3-2-10-21-16/h2-10H,1H3
InChIKeyKLKMLAMOUPGBFU-UHFFFAOYSA-N
XLogP3.86
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,5-dimethyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]pyrrole-2-carbonitrile
CID 5975065
5-(4-acetylphenyl)-1-methyl-1H-pyrrole-2-carbonitrile
CID 24987026
1-Methyl-5-(4-propionylphenyl)-1H-pyrrole-2-carbonitrile
CID 24987374
5-(4-benzoylphenyl)-1-methyl-1H-pyrrole-2-carbonitrile
CID 24987376
1-methyl-5-(4-pivaloylphenyl)-1H-pyrrole-2-carbonitrile
CID 24987377
2-({2-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-2-oxoethyl}thio)-4,6-dimethylnicotinonitrile
CID 2132437
3-(3-acetyl-2-methyl-5-phenyl-1H-pyrrol-1-yl)-N-(thien-2-ylmethyl)propanamide
CID 3241329
2-[(2-Oxo-2-phenylethyl)thio]-6-(2-thienyl)-4-(trifluoromethyl)-3-pyridinecarbonitrile
CID 1240389
2-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 5716606
4-(4-Fluorophenyl)-2-{[2-oxo-2-(thiophen-2-yl)ethyl]sulfanyl}-6-(thiophen-2-yl)pyridine-3-carbonitrile
CID 1070002
3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 2741081
1-(4-Methylthieno[3,2-b]pyrrol-5-yl)-2-phenylethanone
CID 156017069

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-(thiophene-2-carbonyl)phenyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-5-[4-(thiophene-2-carbonyl)phenyl]pyrrole-2-carbonitrile (CID 24987375) is 1-methyl-5-[4-(thiophene-2-carbonyl)phenyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-5-[4-(thiophene-2-carbonyl)phenyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-5-[4-(thiophene-2-carbonyl)phenyl]pyrrole-2-carbonitrile is Cn1c(C#N)ccc1-c1ccc(C(=O)c2cccs2)cc1.
What is the InChIKey of 1-methyl-5-[4-(thiophene-2-carbonyl)phenyl]pyrrole-2-carbonitrile?
The InChIKey is KLKMLAMOUPGBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2OS/c1-19-14(11-18)8-9-15(19)12-4-6-13(7-5-12)17(20)16-3-2-10-21-16/h2-10H,1H3.
What are the key properties of 1-methyl-5-[4-(thiophene-2-carbonyl)phenyl]pyrrole-2-carbonitrile?
1-methyl-5-[4-(thiophene-2-carbonyl)phenyl]pyrrole-2-carbonitrile has a molecular weight of 292.36 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-(thiophene-2-carbonyl)phenyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 24987375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).