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

C13H15F3N2O2S — CID 4032432

IUPACethyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C13H15F3N2O2S/c1-2-20-10(19)7-21-12-17-9-6-4-3-5-8(9)11(18-12)13(14,15)16/h2-7H2,1H3
InChIKeyNHZXHRVSOQCDCZ-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.03
Rot. Bonds4

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

ethyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate (PubChem CID 4032432) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is ethyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate
PubChem CID4032432
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Nameethyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C13H15F3N2O2S/c1-2-20-10(19)7-21-12-17-9-6-4-3-5-8(9)11(18-12)13(14,15)16/h2-7H2,1H3
InChIKeyNHZXHRVSOQCDCZ-UHFFFAOYSA-N
XLogP3.03
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-Methyl-2-methylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
CID 9550059
Methyl [(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetate
CID 2948432
2-{[4-(Trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl}acetic acid
CID 4182022
2-Methylsulfonyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
CID 3242158
Sodium 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate
CID 23667891
ethyl {[4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]sulfanyl}acetate
CID 5158896
2-[[4-(Trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide
CID 4580230
ethyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate
CID 967225
methyl 2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]acetate
CID 967362
2-[[4-(Trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate
CID 4182021
Methyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate
CID 4553850
2-Ethylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
CID 5240327

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate (CID 4032432) is ethyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2.
What is the InChIKey of ethyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate?
The InChIKey is NHZXHRVSOQCDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2S/c1-2-20-10(19)7-21-12-17-9-6-4-3-5-8(9)11(18-12)13(14,15)16/h2-7H2,1H3.
What are the key properties of ethyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate?
ethyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate has a molecular weight of 320.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 4032432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).