5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile

C14H14N2O2S — CID 115675634

IUPAC5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile
SMILESCOc1ccc(NCc2ccc(C#N)s2)c(OC)c1
InChIInChI=1S/C14H14N2O2S/c1-17-10-3-6-13(14(7-10)18-2)16-9-12-5-4-11(8-15)19-12/h3-7,16H,9H2,1-2H3
InChIKeyILSHYQZMCQDPSU-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.25
Rot. Bonds5

About 5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile

5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile (PubChem CID 115675634) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile
PubChem CID115675634
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile
SMILESCOc1ccc(NCc2ccc(C#N)s2)c(OC)c1
InChIInChI=1S/C14H14N2O2S/c1-17-10-3-6-13(14(7-10)18-2)16-9-12-5-4-11(8-15)19-12/h3-7,16H,9H2,1-2H3
InChIKeyILSHYQZMCQDPSU-UHFFFAOYSA-N
XLogP3.25
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250060
5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250062
5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile
CID 115675880
5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 115743418
5-cyano-N-(2,4-dimethoxyphenyl)thiophene-2-sulfonamide
CID 106266909
5-[(2-ethoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250104
4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
CID 81299793
2,4-dimethoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 18316983
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile
CID 114479588
5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile
CID 115675335
5-[[2-(2-methylpropoxy)anilino]methyl]thiophene-2-carbonitrile
CID 115743830

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile (CID 115675634) is 5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile is COc1ccc(NCc2ccc(C#N)s2)c(OC)c1.
What is the InChIKey of 5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile?
The InChIKey is ILSHYQZMCQDPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-17-10-3-6-13(14(7-10)18-2)16-9-12-5-4-11(8-15)19-12/h3-7,16H,9H2,1-2H3.
What are the key properties of 5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile?
5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile has a molecular weight of 274.35 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).