5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile

C13H12N2OS — CID 113250062

IUPAC5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile
SMILESCOc1ccc(NCc2ccc(C#N)s2)cc1
InChIInChI=1S/C13H12N2OS/c1-16-11-4-2-10(3-5-11)15-9-13-7-6-12(8-14)17-13/h2-7,15H,9H2,1H3
InChIKeyWUXPMNUHRXDYIW-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.24
Rot. Bonds4

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

5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile (PubChem CID 113250062) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile
PubChem CID113250062
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile
SMILESCOc1ccc(NCc2ccc(C#N)s2)cc1
InChIInChI=1S/C13H12N2OS/c1-16-11-4-2-10(3-5-11)15-9-13-7-6-12(8-14)17-13/h2-7,15H,9H2,1H3
InChIKeyWUXPMNUHRXDYIW-UHFFFAOYSA-N
XLogP3.24
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115675634
5-[[[6-(2-methoxyethoxy)-3-pyridinyl]amino]methyl]thiophene-2-carbonitrile
CID 115748695
5-[(3-ethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115743071
5-[[(6-chloro-3-pyridinyl)amino]methyl]thiophene-2-carbonitrile
CID 115975883
5-[(3-propoxyanilino)methyl]thiophene-2-carbonitrile
CID 115675673
5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 115743418
5-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]thiophene-2-carbonitrile
CID 104624407
5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250060
5-[(2,5-diethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115743463
5-[(3-fluoroanilino)methyl]thiophene-2-carbonitrile
CID 115742853
5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile
CID 115675880
N-[3-[(5-cyanothiophen-2-yl)methylamino]phenyl]methanesulfonamide
CID 115743740

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile (CID 113250062) is 5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile is COc1ccc(NCc2ccc(C#N)s2)cc1.
What is the InChIKey of 5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile?
The InChIKey is WUXPMNUHRXDYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-16-11-4-2-10(3-5-11)15-9-13-7-6-12(8-14)17-13/h2-7,15H,9H2,1H3.
What are the key properties of 5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile?
5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile has a molecular weight of 244.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 113250062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).