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

C20H23N3O2S — CID 3237694

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCCc1c(C#N)c(SCc2c(C)noc2C)nc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H23N3O2S/c1-6-13-14(9-21)19(26-10-15-11(2)23-25-12(15)3)22-16-7-20(4,5)8-17(24)18(13)16/h6-8,10H2,1-5H3
InChIKeyKWLXUCWSOPMBFC-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.57
Rot. Bonds4

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

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (PubChem CID 3237694) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
PubChem CID3237694
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCCc1c(C#N)c(SCc2c(C)noc2C)nc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H23N3O2S/c1-6-13-14(9-21)19(26-10-15-11(2)23-25-12(15)3)22-16-7-20(4,5)8-17(24)18(13)16/h6-8,10H2,1-5H3
InChIKeyKWLXUCWSOPMBFC-UHFFFAOYSA-N
XLogP4.57
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-ethyl-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-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (CID 3237694) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-ethyl-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-ethyl-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-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is CCc1c(C#N)c(SCc2c(C)noc2C)nc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The InChIKey is KWLXUCWSOPMBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-6-13-14(9-21)19(26-10-15-11(2)23-25-12(15)3)22-16-7-20(4,5)8-17(24)18(13)16/h6-8,10H2,1-5H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile has a molecular weight of 369.49 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 3237694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).