2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetic acid

C15H11F3N2O2S — CID 801644

IUPAC2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2
InChIInChI=1S/C15H11F3N2O2S/c16-15(17,18)13-10-6-5-8-3-1-2-4-9(8)12(10)19-14(20-13)23-7-11(21)22/h1-4H,5-7H2,(H,21,22)
InChIKeyWHQDMFAAGYYEIY-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.44
Rot. Bonds3

About 2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetic acid

2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetic acid (PubChem CID 801644) has the molecular formula C15H11F3N2O2S and a molecular weight of 340.33 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetic acid
PubChem CID801644
Molecular FormulaC15H11F3N2O2S
Molecular Weight340.33 g/mol
Exact Mass340.05
IUPAC Name2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2
InChIInChI=1S/C15H11F3N2O2S/c16-15(17,18)13-10-6-5-8-3-1-2-4-9(8)12(10)19-14(20-13)23-7-11(21)22/h1-4H,5-7H2,(H,21,22)
InChIKeyWHQDMFAAGYYEIY-UHFFFAOYSA-N
XLogP3.44
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

{[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-thio}acetic acid
CID 801748
Acetic acid, ((4-methyl-6-phenyl-2-pyrimidinyl)thio)-
CID 612222
Methyl {[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetate
CID 713749
[(4,6-Dimethyl-2-quinazolinyl)thio]acetic acid
CID 752288
N-benzyl-N-methyl-2-{[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl}acetamide
CID 3143959
N-(1-phenylethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 3143970
2-{[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-thio}propanoic acid
CID 3145614
Acetic acid, ((4,6-diphenyl-2-pyrimidinyl)thio)-
CID 624189
[(4,6,7-Trimethyl-2-quinazolinyl)thio]acetic acid
CID 752291
N-(4-Fluoro-benzyl)-2-(4-trifluoromethyl-5,6-dihydro-benzo[h]quinazolin-2-ylsulfanyl)-acetamide
CID 1142106
N-(phenylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]thio]acetamide
CID 1142116
N-[3-(diethylamino)propyl]-2-{[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl}acetamide
CID 3143966

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetic acid (CID 801644) is 2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2.
What is the InChIKey of 2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetic acid?
The InChIKey is WHQDMFAAGYYEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O2S/c16-15(17,18)13-10-6-5-8-3-1-2-4-9(8)12(10)19-14(20-13)23-7-11(21)22/h1-4H,5-7H2,(H,21,22).
What are the key properties of 2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetic acid?
2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetic acid has a molecular weight of 340.33 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 801644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).