methyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate

C12H13F3N2O2S — CID 4553850

IUPACmethyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C12H13F3N2O2S/c1-19-9(18)6-20-11-16-8-5-3-2-4-7(8)10(17-11)12(13,14)15/h2-6H2,1H3
InChIKeyOYPYLNMKRCKREB-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.64
Rot. Bonds3

About methyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate

methyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate (PubChem CID 4553850) has the molecular formula C12H13F3N2O2S and a molecular weight of 306.31 g/mol. Its IUPAC name is methyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate
PubChem CID4553850
Molecular FormulaC12H13F3N2O2S
Molecular Weight306.31 g/mol
Exact Mass306.06
IUPAC Namemethyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C12H13F3N2O2S/c1-19-9(18)6-20-11-16-8-5-3-2-4-7(8)10(17-11)12(13,14)15/h2-6H2,1H3
InChIKeyOYPYLNMKRCKREB-UHFFFAOYSA-N
XLogP2.64
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate (CID 4553850) is methyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate is COC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2.
What is the InChIKey of methyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate?
The InChIKey is OYPYLNMKRCKREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2S/c1-19-9(18)6-20-11-16-8-5-3-2-4-7(8)10(17-11)12(13,14)15/h2-6H2,1H3.
What are the key properties of methyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate?
methyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate has a molecular weight of 306.31 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 4553850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).