3-amino-4-methoxy-5-[(3-methylphenyl)methylamino]thiophene-2-carbonitrile

C14H15N3OS — CID 103432129

IUPAC3-amino-4-methoxy-5-[(3-methylphenyl)methylamino]thiophene-2-carbonitrile
SMILESCOc1c(NCc2cccc(C)c2)sc(C#N)c1N
InChIInChI=1S/C14H15N3OS/c1-9-4-3-5-10(6-9)8-17-14-13(18-2)12(16)11(7-15)19-14/h3-6,17H,8,16H2,1-2H3
InChIKeyNXVLSPCYJUNPAM-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.13
Rot. Bonds4

About 3-amino-4-methoxy-5-[(3-methylphenyl)methylamino]thiophene-2-carbonitrile

3-amino-4-methoxy-5-[(3-methylphenyl)methylamino]thiophene-2-carbonitrile (PubChem CID 103432129) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-amino-4-methoxy-5-[(3-methylphenyl)methylamino]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-methoxy-5-[(3-methylphenyl)methylamino]thiophene-2-carbonitrile
PubChem CID103432129
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name3-amino-4-methoxy-5-[(3-methylphenyl)methylamino]thiophene-2-carbonitrile
SMILESCOc1c(NCc2cccc(C)c2)sc(C#N)c1N
InChIInChI=1S/C14H15N3OS/c1-9-4-3-5-10(6-9)8-17-14-13(18-2)12(16)11(7-15)19-14/h3-6,17H,8,16H2,1-2H3
InChIKeyNXVLSPCYJUNPAM-UHFFFAOYSA-N
XLogP3.13
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-5-[(3-methylphenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile
CID 103432138
1-[3-amino-4-methoxy-5-[(3-methylphenyl)methylamino]thiophen-2-yl]ethanone
CID 103432141
3-amino-5-[(3-methoxyphenyl)methylamino]thiophene-2,4-dicarbonitrile
CID 103431171
3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophene-2-carbonitrile
CID 114185637
3-amino-5-[(4-fluorophenyl)methylamino]-4-propan-2-yloxythiophene-2-carbonitrile
CID 103425991
5-methyl-2-[(3-methylphenyl)methylamino]benzonitrile
CID 107927097
3-amino-4-methoxy-5-[(4-methylcyclohexyl)amino]thiophene-2-carbonitrile
CID 103426567
2-methoxy-4-methyl-N-[(3-methylphenyl)methyl]aniline
CID 54865901
ethyl 4,5-dimethyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate
CID 110827408
ethyl 5-acetyl-4-methyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate
CID 110827390
3-amino-5-[(4-fluorophenyl)methylamino]thiophene-2,4-dicarbonitrile
CID 103425980
3-amino-5-[methyl-[(3-methylphenyl)methyl]amino]-4-methylsulfanylthiophene-2-carbonitrile
CID 103418165

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-5-[(3-methylphenyl)methylamino]thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-methoxy-5-[(3-methylphenyl)methylamino]thiophene-2-carbonitrile (CID 103432129) is 3-amino-4-methoxy-5-[(3-methylphenyl)methylamino]thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-methoxy-5-[(3-methylphenyl)methylamino]thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-methoxy-5-[(3-methylphenyl)methylamino]thiophene-2-carbonitrile is COc1c(NCc2cccc(C)c2)sc(C#N)c1N.
What is the InChIKey of 3-amino-4-methoxy-5-[(3-methylphenyl)methylamino]thiophene-2-carbonitrile?
The InChIKey is NXVLSPCYJUNPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-9-4-3-5-10(6-9)8-17-14-13(18-2)12(16)11(7-15)19-14/h3-6,17H,8,16H2,1-2H3.
What are the key properties of 3-amino-4-methoxy-5-[(3-methylphenyl)methylamino]thiophene-2-carbonitrile?
3-amino-4-methoxy-5-[(3-methylphenyl)methylamino]thiophene-2-carbonitrile has a molecular weight of 273.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-5-[(3-methylphenyl)methylamino]thiophene-2-carbonitrile is sourced from PubChem (CID 103432129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).