5-[(3-methoxy-2,4-dimethylanilino)methyl]thiophene-3-carbonitrile

C15H16N2OS — CID 79613514

IUPAC5-[(3-methoxy-2,4-dimethylanilino)methyl]thiophene-3-carbonitrile
SMILESCOc1c(C)ccc(NCc2cc(C#N)cs2)c1C
InChIInChI=1S/C15H16N2OS/c1-10-4-5-14(11(2)15(10)18-3)17-8-13-6-12(7-16)9-19-13/h4-6,9,17H,8H2,1-3H3
InChIKeyDXUHVHPCXJNHFA-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.86
Rot. Bonds4

About 5-[(3-methoxy-2,4-dimethylanilino)methyl]thiophene-3-carbonitrile

5-[(3-methoxy-2,4-dimethylanilino)methyl]thiophene-3-carbonitrile (PubChem CID 79613514) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 5-[(3-methoxy-2,4-dimethylanilino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(3-methoxy-2,4-dimethylanilino)methyl]thiophene-3-carbonitrile
PubChem CID79613514
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name5-[(3-methoxy-2,4-dimethylanilino)methyl]thiophene-3-carbonitrile
SMILESCOc1c(C)ccc(NCc2cc(C#N)cs2)c1C
InChIInChI=1S/C15H16N2OS/c1-10-4-5-14(11(2)15(10)18-3)17-8-13-6-12(7-16)9-19-13/h4-6,9,17H,8H2,1-3H3
InChIKeyDXUHVHPCXJNHFA-UHFFFAOYSA-N
XLogP3.86
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-methoxy-4-methylanilino)methyl]thiophene-3-carbonitrile
CID 79614375
5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile
CID 79613761
5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile
CID 107803270
5-[[2-(methoxymethyl)anilino]methyl]thiophene-3-carbonitrile
CID 79613833
3-[(4-cyanothiophen-2-yl)methylamino]-4-methylbenzenesulfonamide
CID 79613516
5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 114003380
5-[[(2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile
CID 79614650
4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202971
5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile
CID 79614263
5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 82702976
3-[(4-cyanothiophen-2-yl)methylamino]-N-ethyl-4-methylbenzamide
CID 79611702
4-[(4-cyanothiophen-2-yl)methylamino]-N-ethyl-3-methylbenzamide
CID 79612284

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-2,4-dimethylanilino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(3-methoxy-2,4-dimethylanilino)methyl]thiophene-3-carbonitrile (CID 79613514) is 5-[(3-methoxy-2,4-dimethylanilino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(3-methoxy-2,4-dimethylanilino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(3-methoxy-2,4-dimethylanilino)methyl]thiophene-3-carbonitrile is COc1c(C)ccc(NCc2cc(C#N)cs2)c1C.
What is the InChIKey of 5-[(3-methoxy-2,4-dimethylanilino)methyl]thiophene-3-carbonitrile?
The InChIKey is DXUHVHPCXJNHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-10-4-5-14(11(2)15(10)18-3)17-8-13-6-12(7-16)9-19-13/h4-6,9,17H,8H2,1-3H3.
What are the key properties of 5-[(3-methoxy-2,4-dimethylanilino)methyl]thiophene-3-carbonitrile?
5-[(3-methoxy-2,4-dimethylanilino)methyl]thiophene-3-carbonitrile has a molecular weight of 272.37 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-2,4-dimethylanilino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79613514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).