4-(4-methoxyphenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline

C17H13F3N2OS — CID 175421343

IUPAC4-(4-methoxyphenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline
SMILESCOc1ccc(Sc2nc(C(F)(F)F)nc3ccc(C)cc23)cc1
InChIInChI=1S/C17H13F3N2OS/c1-10-3-8-14-13(9-10)15(22-16(21-14)17(18,19)20)24-12-6-4-11(23-2)5-7-12/h3-9H,1-2H3
InChIKeyJGZBJPMIMYGZLQ-UHFFFAOYSA-N
MW350.37 g/mol
LogP5.12
Rot. Bonds3

About 4-(4-methoxyphenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline

4-(4-methoxyphenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline (PubChem CID 175421343) has the molecular formula C17H13F3N2OS and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline
PubChem CID175421343
Molecular FormulaC17H13F3N2OS
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC Name4-(4-methoxyphenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline
SMILESCOc1ccc(Sc2nc(C(F)(F)F)nc3ccc(C)cc23)cc1
InChIInChI=1S/C17H13F3N2OS/c1-10-3-8-14-13(9-10)15(22-16(21-14)17(18,19)20)24-12-6-4-11(23-2)5-7-12/h3-9H,1-2H3
InChIKeyJGZBJPMIMYGZLQ-UHFFFAOYSA-N
XLogP5.12
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.37
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline?
The IUPAC name of 4-(4-methoxyphenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline (CID 175421343) is 4-(4-methoxyphenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline?
The canonical SMILES for 4-(4-methoxyphenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline is COc1ccc(Sc2nc(C(F)(F)F)nc3ccc(C)cc23)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline?
The InChIKey is JGZBJPMIMYGZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2OS/c1-10-3-8-14-13(9-10)15(22-16(21-14)17(18,19)20)24-12-6-4-11(23-2)5-7-12/h3-9H,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline?
4-(4-methoxyphenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline has a molecular weight of 350.37 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfanyl-6-methyl-2-(trifluoromethyl)quinazoline is sourced from PubChem (CID 175421343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).