methyl (2S)-2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate

C12H11FN2O2S — CID 97157807

IUPACmethyl (2S)-2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate
SMILESCOC(=O)[C@H](C)Sc1ncnc2ccc(F)cc12
InChIInChI=1S/C12H11FN2O2S/c1-7(12(16)17-2)18-11-9-5-8(13)3-4-10(9)14-6-15-11/h3-7H,1-2H3/t7-/m0/s1
InChIKeyDSBNVHXPMOOMMK-ZETCQYMHSA-N
MW266.30 g/mol
LogP2.42
Rot. Bonds3

About methyl (2S)-2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate

methyl (2S)-2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate (PubChem CID 97157807) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl (2S)-2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate
PubChem CID97157807
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Namemethyl (2S)-2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate
SMILESCOC(=O)[C@H](C)Sc1ncnc2ccc(F)cc12
InChIInChI=1S/C12H11FN2O2S/c1-7(12(16)17-2)18-11-9-5-8(13)3-4-10(9)14-6-15-11/h3-7H,1-2H3/t7-/m0/s1
InChIKeyDSBNVHXPMOOMMK-ZETCQYMHSA-N
XLogP2.42
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate (CID 97157807) is methyl (2S)-2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate is COC(=O)[C@H](C)Sc1ncnc2ccc(F)cc12.
What is the InChIKey of methyl (2S)-2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate?
The InChIKey is DSBNVHXPMOOMMK-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-7(12(16)17-2)18-11-9-5-8(13)3-4-10(9)14-6-15-11/h3-7H,1-2H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate?
methyl (2S)-2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate has a molecular weight of 266.30 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 97157807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).