8-methoxy-2-sulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one

C16H13F3N2O2S — CID 176901825

IUPAC8-methoxy-2-sulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1cccc2c1NC(S)N(c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C16H13F3N2O2S/c1-23-12-4-2-3-11-13(12)20-15(24)21(14(11)22)10-7-5-9(6-8-10)16(17,18)19/h2-8,15,20,24H,1H3
InChIKeyWHSDQVQICAYEDU-UHFFFAOYSA-N
MW354.35 g/mol
LogP4.00
Rot. Bonds2

About 8-methoxy-2-sulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one

8-methoxy-2-sulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 176901825) has the molecular formula C16H13F3N2O2S and a molecular weight of 354.35 g/mol. Its IUPAC name is 8-methoxy-2-sulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name8-methoxy-2-sulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one
PubChem CID176901825
Molecular FormulaC16H13F3N2O2S
Molecular Weight354.35 g/mol
Exact Mass354.06
IUPAC Name8-methoxy-2-sulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1cccc2c1NC(S)N(c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C16H13F3N2O2S/c1-23-12-4-2-3-11-13(12)20-15(24)21(14(11)22)10-7-5-9(6-8-10)16(17,18)19/h2-8,15,20,24H,1H3
InChIKeyWHSDQVQICAYEDU-UHFFFAOYSA-N
XLogP4.00
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108685398
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680795
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108682273
6-[2-methoxy-5-(trifluoromethyl)phenyl]-1H-pyridin-2-one
CID 53218223
1-[(2,6-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 3973215
3-(4-tert-butylphenyl)-2-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 176687475
3-chloro-4-(2-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110583854
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108699642
(2S)-3-(4-fluorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007309
3-(2-methoxyphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677318
(2S)-3-(4-methylphenyl)-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007422
(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 154498751

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-sulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 8-methoxy-2-sulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one (CID 176901825) is 8-methoxy-2-sulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 8-methoxy-2-sulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 8-methoxy-2-sulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one is COc1cccc2c1NC(S)N(c1ccc(C(F)(F)F)cc1)C2=O.
What is the InChIKey of 8-methoxy-2-sulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is WHSDQVQICAYEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2S/c1-23-12-4-2-3-11-13(12)20-15(24)21(14(11)22)10-7-5-9(6-8-10)16(17,18)19/h2-8,15,20,24H,1H3.
What are the key properties of 8-methoxy-2-sulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one?
8-methoxy-2-sulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 354.35 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-sulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 176901825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).