3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one

C21H15F3N2O2S2 — CID 4526258

IUPAC3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc(OC(F)(F)F)cc2)n1Cc1cccs1
InChIInChI=1S/C21H15F3N2O2S2/c22-21(23,24)28-15-9-7-14(8-10-15)13-30-20-25-18-6-2-1-5-17(18)19(27)26(20)12-16-4-3-11-29-16/h1-11H,12-13H2
InChIKeyDBKYPGOMQDFUKW-UHFFFAOYSA-N
MW448.49 g/mol
LogP5.70
Rot. Bonds6

About 3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one

3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one (PubChem CID 4526258) has the molecular formula C21H15F3N2O2S2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one
PubChem CID4526258
Molecular FormulaC21H15F3N2O2S2
Molecular Weight448.49 g/mol
Exact Mass448.05
IUPAC Name3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc(OC(F)(F)F)cc2)n1Cc1cccs1
InChIInChI=1S/C21H15F3N2O2S2/c22-21(23,24)28-15-9-7-14(8-10-15)13-30-20-25-18-6-2-1-5-17(18)19(27)26(20)12-16-4-3-11-29-16/h1-11H,12-13H2
InChIKeyDBKYPGOMQDFUKW-UHFFFAOYSA-N
XLogP5.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 5198601
2-benzylsulfanyl-6-bromo-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 153124526
2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 3432805
2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 4047417
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 46297641
N-butyl-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 4613009
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410
2-[(4-chlorophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)pteridin-4-one
CID 22518587
2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 51365254
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 51365215

Frequently Asked Questions

What is the IUPAC name of 3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one (CID 4526258) is 3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2ccc(OC(F)(F)F)cc2)n1Cc1cccs1.
What is the InChIKey of 3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one?
The InChIKey is DBKYPGOMQDFUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2S2/c22-21(23,24)28-15-9-7-14(8-10-15)13-30-20-25-18-6-2-1-5-17(18)19(27)26(20)12-16-4-3-11-29-16/h1-11H,12-13H2.
What are the key properties of 3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one?
3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one has a molecular weight of 448.49 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 4526258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).