methyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate

C20H17FN2O4S — CID 8677249

IUPACmethyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
SMILESCOC(=O)CCn1c(SCC(=O)c2cccc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C20H17FN2O4S/c1-27-18(25)9-10-23-19(26)15-7-2-3-8-16(15)22-20(23)28-12-17(24)13-5-4-6-14(21)11-13/h2-8,11H,9-10,12H2,1H3
InChIKeyMBNAKZJENVXAJN-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.07
Rot. Bonds7

About methyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate

methyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate (PubChem CID 8677249) has the molecular formula C20H17FN2O4S and a molecular weight of 400.43 g/mol. Its IUPAC name is methyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
PubChem CID8677249
Molecular FormulaC20H17FN2O4S
Molecular Weight400.43 g/mol
Exact Mass400.09
IUPAC Namemethyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
SMILESCOC(=O)CCn1c(SCC(=O)c2cccc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C20H17FN2O4S/c1-27-18(25)9-10-23-19(26)15-7-2-3-8-16(15)22-20(23)28-12-17(24)13-5-4-6-14(21)11-13/h2-8,11H,9-10,12H2,1H3
InChIKeyMBNAKZJENVXAJN-UHFFFAOYSA-N
XLogP3.07
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate with MolForge

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Related Compounds

3-ethyl-2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 8675671
methyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 18776453
methyl 3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propanoate
CID 9066303
2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 8676237
methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate
CID 9066302
methyl 2-[2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647693
2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 8676139
methyl 2-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647566
methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate
CID 7644803
methyl 3-[2-[(2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoate
CID 9066377
methyl 3-[4-oxo-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylquinazolin-3-yl]propanoate
CID 9066349
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 8606369

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate?
The IUPAC name of methyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate (CID 8677249) is methyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate is COC(=O)CCn1c(SCC(=O)c2cccc(F)c2)nc2ccccc2c1=O.
What is the InChIKey of methyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate?
The InChIKey is MBNAKZJENVXAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4S/c1-27-18(25)9-10-23-19(26)15-7-2-3-8-16(15)22-20(23)28-12-17(24)13-5-4-6-14(21)11-13/h2-8,11H,9-10,12H2,1H3.
What are the key properties of methyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate?
methyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate has a molecular weight of 400.43 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate is sourced from PubChem (CID 8677249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).