(4S)-2-ethylsulfanyl-4-(2-methylpropyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C16H22N2OS — CID 877181

IUPAC(4S)-2-ethylsulfanyl-4-(2-methylpropyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCCSC1=C(C#N)[C@@H](CC(C)C)C2=C(CCCC2=O)N1
InChIInChI=1S/C16H22N2OS/c1-4-20-16-12(9-17)11(8-10(2)3)15-13(18-16)6-5-7-14(15)19/h10-11,18H,4-8H2,1-3H3/t11-/m1/s1
InChIKeyKUSDFDSYILOIIF-LLVKDONJSA-N
MW290.43 g/mol
LogP3.75
Rot. Bonds4

About (4S)-2-ethylsulfanyl-4-(2-methylpropyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

(4S)-2-ethylsulfanyl-4-(2-methylpropyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 877181) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is (4S)-2-ethylsulfanyl-4-(2-methylpropyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-ethylsulfanyl-4-(2-methylpropyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID877181
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name(4S)-2-ethylsulfanyl-4-(2-methylpropyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCCSC1=C(C#N)[C@@H](CC(C)C)C2=C(CCCC2=O)N1
InChIInChI=1S/C16H22N2OS/c1-4-20-16-12(9-17)11(8-10(2)3)15-13(18-16)6-5-7-14(15)19/h10-11,18H,4-8H2,1-3H3/t11-/m1/s1
InChIKeyKUSDFDSYILOIIF-LLVKDONJSA-N
XLogP3.75
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-ethylsulfanyl-4-(2-methylpropyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of (4S)-2-ethylsulfanyl-4-(2-methylpropyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 877181) is (4S)-2-ethylsulfanyl-4-(2-methylpropyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-ethylsulfanyl-4-(2-methylpropyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-ethylsulfanyl-4-(2-methylpropyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is CCSC1=C(C#N)[C@@H](CC(C)C)C2=C(CCCC2=O)N1.
What is the InChIKey of (4S)-2-ethylsulfanyl-4-(2-methylpropyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is KUSDFDSYILOIIF-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-4-20-16-12(9-17)11(8-10(2)3)15-13(18-16)6-5-7-14(15)19/h10-11,18H,4-8H2,1-3H3/t11-/m1/s1.
What are the key properties of (4S)-2-ethylsulfanyl-4-(2-methylpropyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
(4S)-2-ethylsulfanyl-4-(2-methylpropyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 290.43 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-ethylsulfanyl-4-(2-methylpropyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 877181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).