3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxythiophene-2-carbonitrile

C15H15N3OS — CID 103420028

IUPAC3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxythiophene-2-carbonitrile
SMILESCOc1c(N2CCc3ccccc3C2)sc(C#N)c1N
InChIInChI=1S/C15H15N3OS/c1-19-14-13(17)12(8-16)20-15(14)18-7-6-10-4-2-3-5-11(10)9-18/h2-5H,6-7,9,17H2,1H3
InChIKeyKBJJBVFCUBFJSW-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.77
Rot. Bonds2

About 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxythiophene-2-carbonitrile

3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxythiophene-2-carbonitrile (PubChem CID 103420028) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxythiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxythiophene-2-carbonitrile
PubChem CID103420028
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxythiophene-2-carbonitrile
SMILESCOc1c(N2CCc3ccccc3C2)sc(C#N)c1N
InChIInChI=1S/C15H15N3OS/c1-19-14-13(17)12(8-16)20-15(14)18-7-6-10-4-2-3-5-11(10)9-18/h2-5H,6-7,9,17H2,1H3
InChIKeyKBJJBVFCUBFJSW-UHFFFAOYSA-N
XLogP2.77
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxythiophene-2-carboxamide
CID 103420038
methyl 4-amino-5-cyano-2-(1,3-dihydroisoindol-2-yl)thiophene-3-carboxylate
CID 103418211
3-amino-4-methoxy-5-(1,4-oxazepan-4-yl)thiophene-2-carbonitrile
CID 103421786
3-amino-5-(4-ethylazepan-1-yl)-4-methoxythiophene-2-carbonitrile
CID 103422587
3-amino-4-methoxy-5-(3-methoxypiperidin-1-yl)thiophene-2-carbonitrile
CID 103507576
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-amine
CID 59868746
4-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
CID 104711336
methyl 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophene-2-carboxylate
CID 103420034
4-(3,4-dihydro-1H-isoquinolin-2-yl)naphthalene-1-carbonitrile
CID 23080048
4-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)naphthalene-1-carbonitrile
CID 11507918
2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
CID 112861254

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxythiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxythiophene-2-carbonitrile (CID 103420028) is 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxythiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxythiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxythiophene-2-carbonitrile is COc1c(N2CCc3ccccc3C2)sc(C#N)c1N.
What is the InChIKey of 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxythiophene-2-carbonitrile?
The InChIKey is KBJJBVFCUBFJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-19-14-13(17)12(8-16)20-15(14)18-7-6-10-4-2-3-5-11(10)9-18/h2-5H,6-7,9,17H2,1H3.
What are the key properties of 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxythiophene-2-carbonitrile?
3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxythiophene-2-carbonitrile has a molecular weight of 285.37 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxythiophene-2-carbonitrile is sourced from PubChem (CID 103420028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).