2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide

C27H27N3O2S — CID 3840476

IUPAC2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc(C)cc3)C3=C(CCCC3=O)N2)cc1
InChIInChI=1S/C27H27N3O2S/c1-3-18-9-13-20(14-10-18)29-24(32)16-33-27-21(15-28)25(19-11-7-17(2)8-12-19)26-22(30-27)5-4-6-23(26)31/h7-14,25,30H,3-6,16H2,1-2H3,(H,29,32)
InChIKeyOHHCWOJARHTQIG-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.36
Rot. Bonds6

About 2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide

2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (PubChem CID 3840476) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
PubChem CID3840476
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc(C)cc3)C3=C(CCCC3=O)N2)cc1
InChIInChI=1S/C27H27N3O2S/c1-3-18-9-13-20(14-10-18)29-24(32)16-33-27-21(15-28)25(19-11-7-17(2)8-12-19)26-22(30-27)5-4-6-23(26)31/h7-14,25,30H,3-6,16H2,1-2H3,(H,29,32)
InChIKeyOHHCWOJARHTQIG-UHFFFAOYSA-N
XLogP5.36
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 3540238
2-[[(4S)-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 28868856
2-[[(4S)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 51518825
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
2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 5217924
2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]selanyl]-N-(4-methylphenyl)acetamide
CID 72711221
2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 51518785
N-(3-chlorophenyl)-2-[[(4R)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 51518747
2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 51518790
2-[[(4R)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 51518766
N-(4-bromophenyl)-2-[[(4R)-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 1391653
N-(4-bromophenyl)-2-[[(4S)-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 1389096

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (CID 3840476) is 2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc(C)cc3)C3=C(CCCC3=O)N2)cc1.
What is the InChIKey of 2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
The InChIKey is OHHCWOJARHTQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-3-18-9-13-20(14-10-18)29-24(32)16-33-27-21(15-28)25(19-11-7-17(2)8-12-19)26-22(30-27)5-4-6-23(26)31/h7-14,25,30H,3-6,16H2,1-2H3,(H,29,32).
What are the key properties of 2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide has a molecular weight of 457.60 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 3840476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).