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

C24H23N3O2S — CID 2059694

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile
SMILESCc1noc(C)c1CSc1nc2c(c(-c3ccccc3)c1C#N)C(=O)CC(C)(C)C2
InChIInChI=1S/C24H23N3O2S/c1-14-18(15(2)29-27-14)13-30-23-17(12-25)21(16-8-6-5-7-9-16)22-19(26-23)10-24(3,4)11-20(22)28/h5-9H,10-11,13H2,1-4H3
InChIKeyLTZDRSBYMHKPDH-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.67
Rot. Bonds4

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

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile (PubChem CID 2059694) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile
PubChem CID2059694
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile
SMILESCc1noc(C)c1CSc1nc2c(c(-c3ccccc3)c1C#N)C(=O)CC(C)(C)C2
InChIInChI=1S/C24H23N3O2S/c1-14-18(15(2)29-27-14)13-30-23-17(12-25)21(16-8-6-5-7-9-16)22-19(26-23)10-24(3,4)11-20(22)28/h5-9H,10-11,13H2,1-4H3
InChIKeyLTZDRSBYMHKPDH-UHFFFAOYSA-N
XLogP5.67
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile (CID 2059694) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile is Cc1noc(C)c1CSc1nc2c(c(-c3ccccc3)c1C#N)C(=O)CC(C)(C)C2.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile?
The InChIKey is LTZDRSBYMHKPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-14-18(15(2)29-27-14)13-30-23-17(12-25)21(16-8-6-5-7-9-16)22-19(26-23)10-24(3,4)11-20(22)28/h5-9H,10-11,13H2,1-4H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile has a molecular weight of 417.53 g/mol, XLogP of 5.67, 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]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 2059694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).