diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate

C22H22N2O6S — CID 3783114

IUPACdiethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate
SMILESCCOC(=O)C(Sc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C22H22N2O6S/c1-4-29-20(26)18(21(27)30-5-2)31-22-23-17-9-7-6-8-16(17)19(25)24(22)14-10-12-15(28-3)13-11-14/h6-13,18H,4-5H2,1-3H3
InChIKeyHFNLAKAHBQDLGL-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.98
Rot. Bonds8

About diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate

diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate (PubChem CID 3783114) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate
PubChem CID3783114
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Namediethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate
SMILESCCOC(=O)C(Sc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C22H22N2O6S/c1-4-29-20(26)18(21(27)30-5-2)31-22-23-17-9-7-6-8-16(17)19(25)24(22)14-10-12-15(28-3)13-11-14/h6-13,18H,4-5H2,1-3H3
InChIKeyHFNLAKAHBQDLGL-UHFFFAOYSA-N
XLogP2.98
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2065525
N-tert-butyl-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 84880650
3-(4-methoxyphenyl)-2-methylsulfanylquinazolin-4-one
CID 659793
(2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7253261
N-carbamoyl-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7253259
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2396679
N-cyclopentyl-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3949503
N-[(4-methoxyphenyl)methyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112779491
3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one
CID 7857004
2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one
CID 7390011
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4815301
2-amino-3-(4-methoxyphenyl)quinazolin-4-one
CID 71652488

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate?
The IUPAC name of diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate (CID 3783114) is diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate.
What is the SMILES notation for diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate?
The canonical SMILES for diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate is CCOC(=O)C(Sc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate?
The InChIKey is HFNLAKAHBQDLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-4-29-20(26)18(21(27)30-5-2)31-22-23-17-9-7-6-8-16(17)19(25)24(22)14-10-12-15(28-3)13-11-14/h6-13,18H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate?
diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate has a molecular weight of 442.49 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate is sourced from PubChem (CID 3783114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).