ethane;4-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonitrile

C13H16N2S — CID 143529548

IUPACethane;4-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonitrile
SMILESCC.Cc1cn(Cc2cccs2)cc1C#N
InChIInChI=1S/C11H10N2S.C2H6/c1-9-6-13(7-10(9)5-12)8-11-3-2-4-14-11;1-2/h2-4,6-7H,8H2,1H3;1-2H3
InChIKeyYFCHMGVNNYNFIO-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.80
Rot. Bonds2

About ethane;4-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonitrile

ethane;4-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonitrile (PubChem CID 143529548) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is ethane;4-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Nameethane;4-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonitrile
PubChem CID143529548
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Nameethane;4-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonitrile
SMILESCC.Cc1cn(Cc2cccs2)cc1C#N
InChIInChI=1S/C11H10N2S.C2H6/c1-9-6-13(7-10(9)5-12)8-11-3-2-4-14-11;1-2/h2-4,6-7H,8H2,1H3;1-2H3
InChIKeyYFCHMGVNNYNFIO-UHFFFAOYSA-N
XLogP3.80
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-oxo-1-(thiophen-2-ylmethyl)pyridine-3-carbonitrile
CID 102974949
4-[ethyl(thiophen-2-ylmethyl)amino]-2-methylbenzonitrile
CID 81281827
3-nitro-1-(thiophen-2-ylmethyl)pyrrole
CID 14910433
N-ethyl-1-[1-(thiophen-2-ylmethyl)pyrrol-3-yl]propan-1-amine
CID 79105246
2-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
CID 79494134
6-methyl-2-(2-thiophen-2-ylethylamino)pyridine-3-carbonitrile
CID 55207434
2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 4806379
4-methyl-1-(thiophen-2-ylmethyl)imidazol-2-amine
CID 106561413
ethane;thiophene-2-carbonitrile
CID 143604797
1-[(2-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile
CID 82204057
2-(bromomethyl)thiophene
CID 11829978
2-[methyl(thiophen-2-ylmethyl)amino]pyridine-3-carbonitrile
CID 43009194

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonitrile?
The IUPAC name of ethane;4-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonitrile (CID 143529548) is ethane;4-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonitrile.
What is the SMILES notation for ethane;4-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonitrile?
The canonical SMILES for ethane;4-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonitrile is CC.Cc1cn(Cc2cccs2)cc1C#N.
What is the InChIKey of ethane;4-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonitrile?
The InChIKey is YFCHMGVNNYNFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S.C2H6/c1-9-6-13(7-10(9)5-12)8-11-3-2-4-14-11;1-2/h2-4,6-7H,8H2,1H3;1-2H3.
What are the key properties of ethane;4-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonitrile?
ethane;4-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonitrile has a molecular weight of 232.35 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 143529548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).