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

C19H15ClN2O4S — CID 8868469

IUPACmethyl 2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O
InChIInChI=1S/C19H15ClN2O4S/c1-26-17(24)10-22-18(25)14-4-2-3-5-15(14)21-19(22)27-11-16(23)12-6-8-13(20)9-7-12/h2-9H,10-11H2,1H3
InChIKeyITIOYQSTCKOZHG-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.20
Rot. Bonds6

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

methyl 2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate (PubChem CID 8868469) has the molecular formula C19H15ClN2O4S and a molecular weight of 402.86 g/mol. Its IUPAC name is methyl 2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
PubChem CID8868469
Molecular FormulaC19H15ClN2O4S
Molecular Weight402.86 g/mol
Exact Mass402.04
IUPAC Namemethyl 2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O
InChIInChI=1S/C19H15ClN2O4S/c1-26-17(24)10-22-18(25)14-4-2-3-5-15(14)21-19(22)27-11-16(23)12-6-8-13(20)9-7-12/h2-9H,10-11H2,1H3
InChIKeyITIOYQSTCKOZHG-UHFFFAOYSA-N
XLogP3.20
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647566
2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 14721779
methyl 2-[2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647693
methyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8869061
methyl 2-[2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868916
methyl 2-[2-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647593
methyl 2-[2-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8540149
3-[(2S)-butan-2-yl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2624377
methyl 2-[2-[2-[[(2R)-1-methoxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647554
methyl 2-[2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8540181
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one
CID 7558965
methyl 2-[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
CID 9380462

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate (CID 8868469) is methyl 2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate is COC(=O)Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O.
What is the InChIKey of methyl 2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The InChIKey is ITIOYQSTCKOZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O4S/c1-26-17(24)10-22-18(25)14-4-2-3-5-15(14)21-19(22)27-11-16(23)12-6-8-13(20)9-7-12/h2-9H,10-11H2,1H3.
What are the key properties of methyl 2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
methyl 2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate has a molecular weight of 402.86 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate is sourced from PubChem (CID 8868469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).