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

C25H24N2O2S — CID 3732750

IUPAC2-ethylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCCSC1=C(C#N)C(c2ccc(OCc3ccccc3)cc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C25H24N2O2S/c1-2-30-25-20(15-26)23(24-21(27-25)9-6-10-22(24)28)18-11-13-19(14-12-18)29-16-17-7-4-3-5-8-17/h3-5,7-8,11-14,23,27H,2,6,9-10,16H2,1H3
InChIKeyLHGYOCOXULRRSP-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.45
Rot. Bonds6

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

2-ethylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 3732750) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID3732750
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name2-ethylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCCSC1=C(C#N)C(c2ccc(OCc3ccccc3)cc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C25H24N2O2S/c1-2-30-25-20(15-26)23(24-21(27-25)9-6-10-22(24)28)18-11-13-19(14-12-18)29-16-17-7-4-3-5-8-17/h3-5,7-8,11-14,23,27H,2,6,9-10,16H2,1H3
InChIKeyLHGYOCOXULRRSP-UHFFFAOYSA-N
XLogP5.45
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-ethylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate
CID 2908526
2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 5217924
4-(4-ethoxyphenyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 2908528
(4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1047833
(4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1041798
2-[[(4R)-3-cyano-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1385067
(4R)-2-hexylsulfanyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 51520070
2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 3446929
(4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1120814
9-[4-[(4-fluorophenyl)methoxy]phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 5104099
(4S)-2-methylsulfanyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 699885
(4R)-2-amino-4-[4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126132954

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 2-ethylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 3732750) is 2-ethylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-ethylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 2-ethylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is CCSC1=C(C#N)C(c2ccc(OCc3ccccc3)cc2)C2=C(CCCC2=O)N1.
What is the InChIKey of 2-ethylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is LHGYOCOXULRRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-2-30-25-20(15-26)23(24-21(27-25)9-6-10-22(24)28)18-11-13-19(14-12-18)29-16-17-7-4-3-5-8-17/h3-5,7-8,11-14,23,27H,2,6,9-10,16H2,1H3.
What are the key properties of 2-ethylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
2-ethylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 416.55 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 3732750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).