2-phenyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid

C17H11F3N2O2S — CID 13438722

IUPAC2-phenyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid
SMILESO=C(O)C(Sc1nc(C(F)(F)F)nc2ccccc12)c1ccccc1
InChIInChI=1S/C17H11F3N2O2S/c18-17(19,20)16-21-12-9-5-4-8-11(12)14(22-16)25-13(15(23)24)10-6-2-1-3-7-10/h1-9,13H,(H,23,24)
InChIKeyYVTCWVSUGQVNST-UHFFFAOYSA-N
MW364.35 g/mol
LogP4.57
Rot. Bonds4

About 2-phenyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid

2-phenyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid (PubChem CID 13438722) has the molecular formula C17H11F3N2O2S and a molecular weight of 364.35 g/mol. Its IUPAC name is 2-phenyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-phenyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid
PubChem CID13438722
Molecular FormulaC17H11F3N2O2S
Molecular Weight364.35 g/mol
Exact Mass364.05
IUPAC Name2-phenyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid
SMILESO=C(O)C(Sc1nc(C(F)(F)F)nc2ccccc12)c1ccccc1
InChIInChI=1S/C17H11F3N2O2S/c18-17(19,20)16-21-12-9-5-4-8-11(12)14(22-16)25-13(15(23)24)10-6-2-1-3-7-10/h1-9,13H,(H,23,24)
InChIKeyYVTCWVSUGQVNST-UHFFFAOYSA-N
XLogP4.57
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzeneacetic acid, alpha-((4-methyl-6-phenyl-2-pyrimidinyl)thio)-
CID 3059947
2-(6-Fluoro-2-phenylquinazolin-4-yl)sulfanylethanol
CID 3167738
Propan-2-yl 2-(2-benzylquinazolin-4-yl)sulfanylacetate
CID 1442567
1-(4-Fluorophenyl)-2-(2-propan-2-ylquinazolin-4-yl)sulfanylethanone
CID 1442866
3-(2-Methylquinazolin-4-yl)sulfanylpropanoic acid
CID 588806
Methyl [(2-phenylquinazolin-4-yl)sulfanyl]acetate
CID 865071
(6-Fluoro-2-phenyl-quinazolin-4-ylsulfanyl)-acetic acid methyl ester
CID 865077
(6-Fluoro-2-phenyl-quinazolin-4-ylsulfanyl)-acetic acid ethyl ester
CID 865078
[6-Fluoro-2-(4-fluoro-phenyl)-quinazolin-4-ylsulfanyl]-acetic acid isopropyl ester
CID 1167945
Ethyl 2-(2-benzylquinazolin-4-yl)sulfanylacetate
CID 1442565
3-[[2-(6-Fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid
CID 3167734
3-[4-[(2-Propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid
CID 71584473

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-phenyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid (CID 13438722) is 2-phenyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-phenyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-phenyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid is O=C(O)C(Sc1nc(C(F)(F)F)nc2ccccc12)c1ccccc1.
What is the InChIKey of 2-phenyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid?
The InChIKey is YVTCWVSUGQVNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O2S/c18-17(19,20)16-21-12-9-5-4-8-11(12)14(22-16)25-13(15(23)24)10-6-2-1-3-7-10/h1-9,13H,(H,23,24).
What are the key properties of 2-phenyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid?
2-phenyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid has a molecular weight of 364.35 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 13438722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).