2-[[4-(trifluoromethyl)thiophen-3-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one

C14H11F3N2OS2 — CID 166276157

IUPAC2-[[4-(trifluoromethyl)thiophen-3-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CCCc2nc(SCc3cscc3C(F)(F)F)ncc21
InChIInChI=1S/C14H11F3N2OS2/c15-14(16,17)10-7-21-5-8(10)6-22-13-18-4-9-11(19-13)2-1-3-12(9)20/h4-5,7H,1-3,6H2
InChIKeyRACPEZGJOZZZNX-UHFFFAOYSA-N
MW344.38 g/mol
LogP4.37
Rot. Bonds3

About 2-[[4-(trifluoromethyl)thiophen-3-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one

2-[[4-(trifluoromethyl)thiophen-3-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 166276157) has the molecular formula C14H11F3N2OS2 and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)thiophen-3-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)thiophen-3-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one
PubChem CID166276157
Molecular FormulaC14H11F3N2OS2
Molecular Weight344.38 g/mol
Exact Mass344.03
IUPAC Name2-[[4-(trifluoromethyl)thiophen-3-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CCCc2nc(SCc3cscc3C(F)(F)F)ncc21
InChIInChI=1S/C14H11F3N2OS2/c15-14(16,17)10-7-21-5-8(10)6-22-13-18-4-9-11(19-13)2-1-3-12(9)20/h4-5,7H,1-3,6H2
InChIKeyRACPEZGJOZZZNX-UHFFFAOYSA-N
XLogP4.37
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)thiophen-3-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-[[4-(trifluoromethyl)thiophen-3-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one (CID 166276157) is 2-[[4-(trifluoromethyl)thiophen-3-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-[[4-(trifluoromethyl)thiophen-3-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-[[4-(trifluoromethyl)thiophen-3-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one is O=C1CCCc2nc(SCc3cscc3C(F)(F)F)ncc21.
What is the InChIKey of 2-[[4-(trifluoromethyl)thiophen-3-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is RACPEZGJOZZZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2OS2/c15-14(16,17)10-7-21-5-8(10)6-22-13-18-4-9-11(19-13)2-1-3-12(9)20/h4-5,7H,1-3,6H2.
What are the key properties of 2-[[4-(trifluoromethyl)thiophen-3-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one?
2-[[4-(trifluoromethyl)thiophen-3-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 344.38 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)thiophen-3-yl]methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 166276157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).