1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pyrrole-2-carbonitrile

C12H10N2OS — CID 114651413

IUPAC1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pyrrole-2-carbonitrile
SMILESCc1ccc(C(=O)Cn2cccc2C#N)s1
InChIInChI=1S/C12H10N2OS/c1-9-4-5-12(16-9)11(15)8-14-6-2-3-10(14)7-13/h2-6H,8H2,1H3
InChIKeyQQVVODSVTZDKCY-UHFFFAOYSA-N
MW230.29 g/mol
LogP2.61
Rot. Bonds3

About 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pyrrole-2-carbonitrile

1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pyrrole-2-carbonitrile (PubChem CID 114651413) has the molecular formula C12H10N2OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pyrrole-2-carbonitrile
PubChem CID114651413
Molecular FormulaC12H10N2OS
Molecular Weight230.29 g/mol
Exact Mass230.05
IUPAC Name1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pyrrole-2-carbonitrile
SMILESCc1ccc(C(=O)Cn2cccc2C#N)s1
InChIInChI=1S/C12H10N2OS/c1-9-4-5-12(16-9)11(15)8-14-6-2-3-10(14)7-13/h2-6H,8H2,1H3
InChIKeyQQVVODSVTZDKCY-UHFFFAOYSA-N
XLogP2.61
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pyrrole-2-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pyrrole-2-carbonitrile (CID 114651413) is 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pyrrole-2-carbonitrile is Cc1ccc(C(=O)Cn2cccc2C#N)s1.
What is the InChIKey of 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pyrrole-2-carbonitrile?
The InChIKey is QQVVODSVTZDKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS/c1-9-4-5-12(16-9)11(15)8-14-6-2-3-10(14)7-13/h2-6H,8H2,1H3.
What are the key properties of 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pyrrole-2-carbonitrile?
1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pyrrole-2-carbonitrile has a molecular weight of 230.29 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 114651413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).