methyl 2-[2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate

C20H17FN2O5S — CID 7647693

IUPACmethyl 2-[2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SCC(=O)c2ccc(OC)c(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C20H17FN2O5S/c1-27-17-8-7-12(9-14(17)21)16(24)11-29-20-22-15-6-4-3-5-13(15)19(26)23(20)10-18(25)28-2/h3-9H,10-11H2,1-2H3
InChIKeySSKBLUHLASLLMZ-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.69
Rot. Bonds7

About methyl 2-[2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate

methyl 2-[2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate (PubChem CID 7647693) has the molecular formula C20H17FN2O5S and a molecular weight of 416.43 g/mol. Its IUPAC name is methyl 2-[2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
PubChem CID7647693
Molecular FormulaC20H17FN2O5S
Molecular Weight416.43 g/mol
Exact Mass416.08
IUPAC Namemethyl 2-[2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SCC(=O)c2ccc(OC)c(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C20H17FN2O5S/c1-27-17-8-7-12(9-14(17)21)16(24)11-29-20-22-15-6-4-3-5-13(15)19(26)23(20)10-18(25)28-2/h3-9H,10-11H2,1-2H3
InChIKeySSKBLUHLASLLMZ-UHFFFAOYSA-N
XLogP2.69
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate with MolForge

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Related Compounds

2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 8606369
methyl 2-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647566
methyl 2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868469
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 55373642
methyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8869061
2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 14721779
methyl 3-[2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 8677249
1-(3-fluoro-4-methoxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 7680307
3-(2,4-difluorophenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16532138
3-ethyl-2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 8675671
3-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16538578
methyl 2-[2-[2-[[(2R)-1-methoxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647554

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate (CID 7647693) is methyl 2-[2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate is COC(=O)Cn1c(SCC(=O)c2ccc(OC)c(F)c2)nc2ccccc2c1=O.
What is the InChIKey of methyl 2-[2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The InChIKey is SSKBLUHLASLLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O5S/c1-27-17-8-7-12(9-14(17)21)16(24)11-29-20-22-15-6-4-3-5-13(15)19(26)23(20)10-18(25)28-2/h3-9H,10-11H2,1-2H3.
What are the key properties of methyl 2-[2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
methyl 2-[2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate has a molecular weight of 416.43 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate is sourced from PubChem (CID 7647693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).