(2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid

C12H9F3N2O2S — CID 39787773

IUPAC(2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
SMILESC[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)O
InChIInChI=1S/C12H9F3N2O2S/c1-6(10(18)19)20-9-7-4-2-3-5-8(7)16-11(17-9)12(13,14)15/h2-6H,1H3,(H,18,19)/t6-/m0/s1
InChIKeyQYXXTFPNBVPVMX-LURJTMIESA-N
MW302.28 g/mol
LogP3.21
Rot. Bonds3

About (2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid

(2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid (PubChem CID 39787773) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is (2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
PubChem CID39787773
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name(2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
SMILESC[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)O
InChIInChI=1S/C12H9F3N2O2S/c1-6(10(18)19)20-9-7-4-2-3-5-8(7)16-11(17-9)12(13,14)15/h2-6H,1H3,(H,18,19)/t6-/m0/s1
InChIKeyQYXXTFPNBVPVMX-LURJTMIESA-N
XLogP3.21
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid (CID 39787773) is (2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid is C[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid?
The InChIKey is QYXXTFPNBVPVMX-LURJTMIESA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c1-6(10(18)19)20-9-7-4-2-3-5-8(7)16-11(17-9)12(13,14)15/h2-6H,1H3,(H,18,19)/t6-/m0/s1.
What are the key properties of (2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid?
(2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid has a molecular weight of 302.28 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid is sourced from PubChem (CID 39787773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).