(4R)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile

C23H28N2O2S — CID 7109590

IUPAC(4R)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCCCCSC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2ccc(OC)cc2)C1C#N
InChIInChI=1S/C23H28N2O2S/c1-5-6-11-28-22-17(14-24)20(15-7-9-16(27-4)10-8-15)21-18(25-22)12-23(2,3)13-19(21)26/h7-10,17,20H,5-6,11-13H2,1-4H3/t17?,20-/m0/s1
InChIKeyUQPXSVWVTHOTBK-OZBJMMHXSA-N
MW396.56 g/mol
LogP5.51
Rot. Bonds5

About (4R)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile

(4R)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 7109590) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is (4R)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID7109590
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name(4R)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCCCCSC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2ccc(OC)cc2)C1C#N
InChIInChI=1S/C23H28N2O2S/c1-5-6-11-28-22-17(14-24)20(15-7-9-16(27-4)10-8-15)21-18(25-22)12-23(2,3)13-19(21)26/h7-10,17,20H,5-6,11-13H2,1-4H3/t17?,20-/m0/s1
InChIKeyUQPXSVWVTHOTBK-OZBJMMHXSA-N
XLogP5.51
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4R)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 6927291
(4S)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 28699207
2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
CID 78470886
(4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 51406046
2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 7481567
methyl 2-[[(4S)-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-2-yl]sulfanyl]acetate
CID 7072063
butyl (4S)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7452161
cyclopentyl (4R)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966933
butyl (4S)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085723
2-phenylethyl (4R)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967744
butyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7086072
5-(2,5-dimethoxyphenyl)-8,8-dimethyl-2-pentylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712365

Frequently Asked Questions

What is the IUPAC name of (4R)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 7109590) is (4R)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile is CCCCSC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2ccc(OC)cc2)C1C#N.
What is the InChIKey of (4R)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is UQPXSVWVTHOTBK-OZBJMMHXSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-5-6-11-28-22-17(14-24)20(15-7-9-16(27-4)10-8-15)21-18(25-22)12-23(2,3)13-19(21)26/h7-10,17,20H,5-6,11-13H2,1-4H3/t17?,20-/m0/s1.
What are the key properties of (4R)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
(4R)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 396.56 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 7109590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).