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

C12H11FN2O2S — CID 75440640

IUPACmethyl 2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate
SMILESCOC(=O)C(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
InChIKeyDSBNVHXPMOOMMK-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.42
Rot. Bonds3

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

methyl 2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate (PubChem CID 75440640) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate
PubChem CID75440640
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Namemethyl 2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate
SMILESCOC(=O)C(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
InChIKeyDSBNVHXPMOOMMK-UHFFFAOYSA-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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Related Compounds

2-(6-Fluoro-2-phenylquinazolin-4-yl)sulfanylethanol
CID 3167738
Propan-2-yl 2-(2-benzylquinazolin-4-yl)sulfanylacetate
CID 1442567
N-cyclohexyl-N-methyl-2-quinazolin-4-ylsulfanylacetamide
CID 2379159
4-((3-Methylbenzyl)thio)quinazoline
CID 7117226
3-(2-Methylquinazolin-4-yl)sulfanylpropanoic acid
CID 588806
4-Benzylthioquinazoline
CID 248346
(2-Cyclopropyl-quinazolin-4-ylsulfanyl)-acetic acid ethyl ester
CID 644454
(2-Isopropyl-quinazolin-4-ylsulfanyl)-acetic acid methyl ester
CID 652110
(2-Ethyl-quinazolin-4-ylsulfanyl)-acetic acid ethyl ester
CID 654420
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate?
The IUPAC name of methyl 2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate (CID 75440640) is methyl 2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl 2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate is COC(=O)C(C)Sc1ncnc2ccc(F)cc12.
What is the InChIKey of methyl 2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate?
The InChIKey is DSBNVHXPMOOMMK-UHFFFAOYSA-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.
What are the key properties of methyl 2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate?
methyl 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 2-(6-fluoroquinazolin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 75440640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).