2-amino-4-(4-methylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C16H15N3S — CID 4636172

IUPAC2-amino-4-(4-methylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCSc1ccc(-c2c(C#N)c(N)nc3c2CCC3)cc1
InChIInChI=1S/C16H15N3S/c1-20-11-7-5-10(6-8-11)15-12-3-2-4-14(12)19-16(18)13(15)9-17/h5-8H,2-4H2,1H3,(H2,18,19)
InChIKeyHYYLXZWKPWMLNW-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.41
Rot. Bonds2

About 2-amino-4-(4-methylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2-amino-4-(4-methylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 4636172) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-amino-4-(4-methylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID4636172
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name2-amino-4-(4-methylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCSc1ccc(-c2c(C#N)c(N)nc3c2CCC3)cc1
InChIInChI=1S/C16H15N3S/c1-20-11-7-5-10(6-8-11)15-12-3-2-4-14(12)19-16(18)13(15)9-17/h5-8H,2-4H2,1H3,(H2,18,19)
InChIKeyHYYLXZWKPWMLNW-UHFFFAOYSA-N
XLogP3.41
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(4-ethylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 4636171
2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3252807
2-amino-4-(4-ethoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 4636159
2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 679342
2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 62203690
2-amino-4-(3-hydroxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 82119478
2-amino-4-(3-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4528748
2-amino-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 662688
(6S)-2-amino-4-(4-fluorophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 728885
2-amino-4-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4635461
2-amino-4-(4-cyanophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5192069
2-amino-4-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5153636

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-methylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 4636172) is 2-amino-4-(4-methylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-methylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-methylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is CSc1ccc(-c2c(C#N)c(N)nc3c2CCC3)cc1.
What is the InChIKey of 2-amino-4-(4-methylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is HYYLXZWKPWMLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-20-11-7-5-10(6-8-11)15-12-3-2-4-14(12)19-16(18)13(15)9-17/h5-8H,2-4H2,1H3,(H2,18,19).
What are the key properties of 2-amino-4-(4-methylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
2-amino-4-(4-methylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 281.38 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 4636172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).