2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C23H26N2O2S — CID 1108635

IUPAC2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc(C(=O)CSc2nc3c(c(CC(C)C)c2C#N)CCCC3)cc1
InChIInChI=1S/C23H26N2O2S/c1-15(2)12-19-18-6-4-5-7-21(18)25-23(20(19)13-24)28-14-22(26)16-8-10-17(27-3)11-9-16/h8-11,15H,4-7,12,14H2,1-3H3
InChIKeyUSCXXYDQEPBHLK-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.01
Rot. Bonds7

About 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1108635) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1108635
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc(C(=O)CSc2nc3c(c(CC(C)C)c2C#N)CCCC3)cc1
InChIInChI=1S/C23H26N2O2S/c1-15(2)12-19-18-6-4-5-7-21(18)25-23(20(19)13-24)28-14-22(26)16-8-10-17(27-3)11-9-16/h8-11,15H,4-7,12,14H2,1-3H3
InChIKeyUSCXXYDQEPBHLK-UHFFFAOYSA-N
XLogP5.01
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

2-{[3-Cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2-quinolinyl]sulfanyl}acetamide
CID 1049199
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-2-quinolinyl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 4126901
6-Cyclopropyl-4-(4-methoxyphenyl)-2-(2-oxopropylthio)nicotinonitrile
CID 44565873
2-[[3-Cyano-4-(5-methyl-2-furanyl)-5,6,7,8-tetrahydroquinolin-2-yl]thio]acetic acid methyl ester
CID 657871
Ethyl {[3-cyano-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetate
CID 1378506
Methyl {[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetate
CID 658171
2-{[(3,5-Dimethylisoxazol-4-yl)methyl]thio}-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1281369
6-Cyclopropyl-4-(4-methoxyphenyl)-2-((2-oxo-2-(thiophen-2-yl)ethyl)thio)nicotinonitrile
CID 1548692
ethyl 6-amino-5-cyano-2-{[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]methyl}-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 3708639
Ethyl 6-amino-5-cyano-2-{[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]methyl}-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 4681472
2-(Ethylthio)-4-(5-methyl-2-furyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 9549095
2-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-4,6-dimethyl-N-(2-methylphenyl)pyridine-3-carboxamide
CID 16014795

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1108635) is 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1ccc(C(=O)CSc2nc3c(c(CC(C)C)c2C#N)CCCC3)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is USCXXYDQEPBHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-15(2)12-19-18-6-4-5-7-21(18)25-23(20(19)13-24)28-14-22(26)16-8-10-17(27-3)11-9-16/h8-11,15H,4-7,12,14H2,1-3H3.
What are the key properties of 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 394.54 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1108635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).