2-amino-5-[2-(2,5-dimethoxyphenyl)ethyl]-4-methylthiophene-3-carbonitrile

C16H18N2O2S — CID 14964743

IUPAC2-amino-5-[2-(2,5-dimethoxyphenyl)ethyl]-4-methylthiophene-3-carbonitrile
SMILESCOc1ccc(OC)c(CCc2sc(N)c(C#N)c2C)c1
InChIInChI=1S/C16H18N2O2S/c1-10-13(9-17)16(18)21-15(10)7-4-11-8-12(19-2)5-6-14(11)20-3/h5-6,8H,4,7,18H2,1-3H3
InChIKeySOKDZVHYLAUKQS-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.31
Rot. Bonds5

About 2-amino-5-[2-(2,5-dimethoxyphenyl)ethyl]-4-methylthiophene-3-carbonitrile

2-amino-5-[2-(2,5-dimethoxyphenyl)ethyl]-4-methylthiophene-3-carbonitrile (PubChem CID 14964743) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-amino-5-[2-(2,5-dimethoxyphenyl)ethyl]-4-methylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-[2-(2,5-dimethoxyphenyl)ethyl]-4-methylthiophene-3-carbonitrile
PubChem CID14964743
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-amino-5-[2-(2,5-dimethoxyphenyl)ethyl]-4-methylthiophene-3-carbonitrile
SMILESCOc1ccc(OC)c(CCc2sc(N)c(C#N)c2C)c1
InChIInChI=1S/C16H18N2O2S/c1-10-13(9-17)16(18)21-15(10)7-4-11-8-12(19-2)5-6-14(11)20-3/h5-6,8H,4,7,18H2,1-3H3
InChIKeySOKDZVHYLAUKQS-UHFFFAOYSA-N
XLogP3.31
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(2,5-dimethoxyphenyl)ethyl]-4-methylthiophene-3-carbonitrile?
The IUPAC name of 2-amino-5-[2-(2,5-dimethoxyphenyl)ethyl]-4-methylthiophene-3-carbonitrile (CID 14964743) is 2-amino-5-[2-(2,5-dimethoxyphenyl)ethyl]-4-methylthiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-5-[2-(2,5-dimethoxyphenyl)ethyl]-4-methylthiophene-3-carbonitrile?
The canonical SMILES for 2-amino-5-[2-(2,5-dimethoxyphenyl)ethyl]-4-methylthiophene-3-carbonitrile is COc1ccc(OC)c(CCc2sc(N)c(C#N)c2C)c1.
What is the InChIKey of 2-amino-5-[2-(2,5-dimethoxyphenyl)ethyl]-4-methylthiophene-3-carbonitrile?
The InChIKey is SOKDZVHYLAUKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-10-13(9-17)16(18)21-15(10)7-4-11-8-12(19-2)5-6-14(11)20-3/h5-6,8H,4,7,18H2,1-3H3.
What are the key properties of 2-amino-5-[2-(2,5-dimethoxyphenyl)ethyl]-4-methylthiophene-3-carbonitrile?
2-amino-5-[2-(2,5-dimethoxyphenyl)ethyl]-4-methylthiophene-3-carbonitrile has a molecular weight of 302.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(2,5-dimethoxyphenyl)ethyl]-4-methylthiophene-3-carbonitrile is sourced from PubChem (CID 14964743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).