methyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate

C20H16N2O6S — CID 8869061

IUPACmethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SCC(=O)c2ccc3c(c2)OCO3)nc2ccccc2c1=O
InChIInChI=1S/C20H16N2O6S/c1-26-18(24)9-22-19(25)13-4-2-3-5-14(13)21-20(22)29-10-15(23)12-6-7-16-17(8-12)28-11-27-16/h2-8H,9-11H2,1H3
InChIKeyBMGGJCMINIIMGB-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.27
Rot. Bonds6

About methyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate

methyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate (PubChem CID 8869061) has the molecular formula C20H16N2O6S and a molecular weight of 412.42 g/mol. Its IUPAC name is methyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
PubChem CID8869061
Molecular FormulaC20H16N2O6S
Molecular Weight412.42 g/mol
Exact Mass412.07
IUPAC Namemethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SCC(=O)c2ccc3c(c2)OCO3)nc2ccccc2c1=O
InChIInChI=1S/C20H16N2O6S/c1-26-18(24)9-22-19(25)13-4-2-3-5-14(13)21-20(22)29-10-15(23)12-6-7-16-17(8-12)28-11-27-16/h2-8H,9-11H2,1H3
InChIKeyBMGGJCMINIIMGB-UHFFFAOYSA-N
XLogP2.27
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-[2-(1,3-benzodioxol-5-yl)-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
methyl 2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868469
methyl 2-[2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647693
2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 14721779
1-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
CID 4883677
2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-(2,4-difluorophenyl)quinazolin-4-one
CID 4812968
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 51366834
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156
methyl 2-[2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8540181
2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-7-chloro-3-(2-methoxyphenyl)quinazolin-4-one
CID 29329794
methyl 2-[4-oxo-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-3-yl]acetate
CID 8540090

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate (CID 8869061) is methyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate is COC(=O)Cn1c(SCC(=O)c2ccc3c(c2)OCO3)nc2ccccc2c1=O.
What is the InChIKey of methyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
The InChIKey is BMGGJCMINIIMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6S/c1-26-18(24)9-22-19(25)13-4-2-3-5-14(13)21-20(22)29-10-15(23)12-6-7-16-17(8-12)28-11-27-16/h2-8H,9-11H2,1H3.
What are the key properties of methyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate?
methyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate has a molecular weight of 412.42 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate is sourced from PubChem (CID 8869061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).