5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile

C14H13ClN2OS — CID 115675880

IUPAC5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile
SMILESCOc1cc(Cl)c(C)cc1NCc1ccc(C#N)s1
InChIInChI=1S/C14H13ClN2OS/c1-9-5-13(14(18-2)6-12(9)15)17-8-11-4-3-10(7-16)19-11/h3-6,17H,8H2,1-2H3
InChIKeyUMXRXMLEFLTVFF-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.20
Rot. Bonds4

About 5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile

5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile (PubChem CID 115675880) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is 5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile
PubChem CID115675880
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile
SMILESCOc1cc(Cl)c(C)cc1NCc1ccc(C#N)s1
InChIInChI=1S/C14H13ClN2OS/c1-9-5-13(14(18-2)6-12(9)15)17-8-11-4-3-10(7-16)19-11/h3-6,17H,8H2,1-2H3
InChIKeyUMXRXMLEFLTVFF-UHFFFAOYSA-N
XLogP4.20
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115675634
5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 115743418
5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250060
2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile
CID 103760975
3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
CID 43082744
4-chloro-2-methoxy-5-methyl-N-[(3-methyl-2-pyridinyl)methyl]aniline
CID 112649973
5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250062
2-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophen-3-amine
CID 66387695
methyl 3-[(5-cyanothiophen-2-yl)methylamino]-2-methylbenzoate
CID 115975897
4-chloro-N-[(3,5-difluorophenyl)methyl]-2-methoxy-5-methylaniline
CID 105402906
5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile
CID 115675335
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-2-methoxy-5-methylaniline
CID 63419097

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile (CID 115675880) is 5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile is COc1cc(Cl)c(C)cc1NCc1ccc(C#N)s1.
What is the InChIKey of 5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile?
The InChIKey is UMXRXMLEFLTVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c1-9-5-13(14(18-2)6-12(9)15)17-8-11-4-3-10(7-16)19-11/h3-6,17H,8H2,1-2H3.
What are the key properties of 5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile?
5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile has a molecular weight of 292.79 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).