3-[methyl-[2-(5-methylthiophen-2-yl)-2-oxoethyl]amino]benzonitrile

C15H14N2OS — CID 62981709

IUPAC3-[methyl-[2-(5-methylthiophen-2-yl)-2-oxoethyl]amino]benzonitrile
SMILESCc1ccc(C(=O)CN(C)c2cccc(C#N)c2)s1
InChIInChI=1S/C15H14N2OS/c1-11-6-7-15(19-11)14(18)10-17(2)13-5-3-4-12(8-13)9-16/h3-8H,10H2,1-2H3
InChIKeyZJHGYZDQAHDVIC-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.25
Rot. Bonds4

About 3-[methyl-[2-(5-methylthiophen-2-yl)-2-oxoethyl]amino]benzonitrile

3-[methyl-[2-(5-methylthiophen-2-yl)-2-oxoethyl]amino]benzonitrile (PubChem CID 62981709) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is 3-[methyl-[2-(5-methylthiophen-2-yl)-2-oxoethyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[methyl-[2-(5-methylthiophen-2-yl)-2-oxoethyl]amino]benzonitrile
PubChem CID62981709
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC Name3-[methyl-[2-(5-methylthiophen-2-yl)-2-oxoethyl]amino]benzonitrile
SMILESCc1ccc(C(=O)CN(C)c2cccc(C#N)c2)s1
InChIInChI=1S/C15H14N2OS/c1-11-6-7-15(19-11)14(18)10-17(2)13-5-3-4-12(8-13)9-16/h3-8H,10H2,1-2H3
InChIKeyZJHGYZDQAHDVIC-UHFFFAOYSA-N
XLogP3.25
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(3-cyanophenyl)-N-methylthiophene-2-carboxamide
CID 47407994
3-[methyl-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]amino]benzonitrile
CID 62981010
N-(4-cyanophenyl)-N,5-dimethylthiophene-2-carboxamide
CID 55141574
3-(3-cyano-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79624294
1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]pyrrole-2-carbonitrile
CID 114651413
3-[methyl-[2-oxo-2-(oxolan-3-yl)ethyl]amino]benzonitrile
CID 104750694
4-[(3-cyano-N-methylanilino)methyl]benzoic acid
CID 62981168
3-[[2-amino-1-(5-methylthiophen-2-yl)ethyl]-methylamino]benzonitrile
CID 62971993
3-[(3-cyano-N-methylanilino)methyl]furan-2-carboxylic acid
CID 62981339
4-[2-(N-methylanilino)acetyl]benzonitrile
CID 43227448
2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid
CID 63645997
N-[(4-cyanophenyl)methyl]-N-methyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 39859555

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(5-methylthiophen-2-yl)-2-oxoethyl]amino]benzonitrile?
The IUPAC name of 3-[methyl-[2-(5-methylthiophen-2-yl)-2-oxoethyl]amino]benzonitrile (CID 62981709) is 3-[methyl-[2-(5-methylthiophen-2-yl)-2-oxoethyl]amino]benzonitrile.
What is the SMILES notation for 3-[methyl-[2-(5-methylthiophen-2-yl)-2-oxoethyl]amino]benzonitrile?
The canonical SMILES for 3-[methyl-[2-(5-methylthiophen-2-yl)-2-oxoethyl]amino]benzonitrile is Cc1ccc(C(=O)CN(C)c2cccc(C#N)c2)s1.
What is the InChIKey of 3-[methyl-[2-(5-methylthiophen-2-yl)-2-oxoethyl]amino]benzonitrile?
The InChIKey is ZJHGYZDQAHDVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS/c1-11-6-7-15(19-11)14(18)10-17(2)13-5-3-4-12(8-13)9-16/h3-8H,10H2,1-2H3.
What are the key properties of 3-[methyl-[2-(5-methylthiophen-2-yl)-2-oxoethyl]amino]benzonitrile?
3-[methyl-[2-(5-methylthiophen-2-yl)-2-oxoethyl]amino]benzonitrile has a molecular weight of 270.36 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(5-methylthiophen-2-yl)-2-oxoethyl]amino]benzonitrile is sourced from PubChem (CID 62981709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).