2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

C25H25N3O3S — CID 1281369

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(SCc3c(C)noc3C)nc3c2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C25H25N3O3S/c1-14-19(15(2)31-28-14)13-32-24-18(12-26)22(16-6-8-17(30-5)9-7-16)23-20(27-24)10-25(3,4)11-21(23)29/h6-9H,10-11,13H2,1-5H3
InChIKeyLLHHUUGBNBINEI-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.68
Rot. Bonds5

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (PubChem CID 1281369) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
PubChem CID1281369
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(SCc3c(C)noc3C)nc3c2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C25H25N3O3S/c1-14-19(15(2)31-28-14)13-32-24-18(12-26)22(16-6-8-17(30-5)9-7-16)23-20(27-24)10-25(3,4)11-21(23)29/h6-9H,10-11,13H2,1-5H3
InChIKeyLLHHUUGBNBINEI-UHFFFAOYSA-N
XLogP5.68
TPSA89.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 2241257
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
CID 3237694
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-2-quinolinyl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 4126901
4-[(7-Methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 727693
2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 983960
4-(4-Methoxyphenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile
CID 984012
4-(5-Methylfuran-2-yl)-2-[(2-oxo-2-phenylethyl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1108613
2-{[2-(4-Methoxyphenyl)-2-oxoethyl]sulfanyl}-4-(2-methylpropyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1108635
3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 983953
2-((3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinolin-2-yl)thio)-N-phenethylacetamide
CID 983963
2-[2-(Azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
CID 983965
2-[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile
CID 984017

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (CID 1281369) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is COc1ccc(-c2c(C#N)c(SCc3c(C)noc3C)nc3c2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The InChIKey is LLHHUUGBNBINEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-14-19(15(2)31-28-14)13-32-24-18(12-26)22(16-6-8-17(30-5)9-7-16)23-20(27-24)10-25(3,4)11-21(23)29/h6-9H,10-11,13H2,1-5H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile has a molecular weight of 447.56 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 1281369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).