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

C14H14N2OS — CID 79614375

IUPAC5-[(2-methoxy-4-methylanilino)methyl]thiophene-3-carbonitrile
SMILESCOc1cc(C)ccc1NCc1cc(C#N)cs1
InChIInChI=1S/C14H14N2OS/c1-10-3-4-13(14(5-10)17-2)16-8-12-6-11(7-15)9-18-12/h3-6,9,16H,8H2,1-2H3
InChIKeyUJVMFGMJUHMEEP-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.55
Rot. Bonds4

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

5-[(2-methoxy-4-methylanilino)methyl]thiophene-3-carbonitrile (PubChem CID 79614375) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 5-[(2-methoxy-4-methylanilino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-methoxy-4-methylanilino)methyl]thiophene-3-carbonitrile
PubChem CID79614375
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name5-[(2-methoxy-4-methylanilino)methyl]thiophene-3-carbonitrile
SMILESCOc1cc(C)ccc1NCc1cc(C#N)cs1
InChIInChI=1S/C14H14N2OS/c1-10-3-4-13(14(5-10)17-2)16-8-12-6-11(7-15)9-18-12/h3-6,9,16H,8H2,1-2H3
InChIKeyUJVMFGMJUHMEEP-UHFFFAOYSA-N
XLogP3.55
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(2-methoxy-4-methylanilino)methyl]thiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxy-4-methylanilino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(2-methoxy-4-methylanilino)methyl]thiophene-3-carbonitrile (CID 79614375) is 5-[(2-methoxy-4-methylanilino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(2-methoxy-4-methylanilino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(2-methoxy-4-methylanilino)methyl]thiophene-3-carbonitrile is COc1cc(C)ccc1NCc1cc(C#N)cs1.
What is the InChIKey of 5-[(2-methoxy-4-methylanilino)methyl]thiophene-3-carbonitrile?
The InChIKey is UJVMFGMJUHMEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-10-3-4-13(14(5-10)17-2)16-8-12-6-11(7-15)9-18-12/h3-6,9,16H,8H2,1-2H3.
What are the key properties of 5-[(2-methoxy-4-methylanilino)methyl]thiophene-3-carbonitrile?
5-[(2-methoxy-4-methylanilino)methyl]thiophene-3-carbonitrile has a molecular weight of 258.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxy-4-methylanilino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79614375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).