methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate

C21H20N2O4S — CID 7469138

IUPACmethyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCC(C)=O)nc2c1
InChIInChI=1S/C21H20N2O4S/c1-14(24)13-28-21-22-18-12-16(20(26)27-2)8-9-17(18)19(25)23(21)11-10-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3
InChIKeyPMSVLKKQACHBDY-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.11
Rot. Bonds7

About methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate

methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate (PubChem CID 7469138) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate
PubChem CID7469138
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Namemethyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCC(C)=O)nc2c1
InChIInChI=1S/C21H20N2O4S/c1-14(24)13-28-21-22-18-12-16(20(26)27-2)8-9-17(18)19(25)23(21)11-10-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3
InChIKeyPMSVLKKQACHBDY-UHFFFAOYSA-N
XLogP3.11
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 55312351
methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 112778275
methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 2575199
methyl 3-(2-methylpropyl)-4-oxo-2-(2-oxopropylsulfanyl)quinazoline-7-carboxylate
CID 7957624
methyl 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxylate
CID 4103735
N-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide
CID 22333578
methyl 4-oxo-3-(2-phenylethyl)-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate
CID 53200341
methyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4596003
methyl 2-[(2-methylphenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 3489132
ethyl 2-[7-(diethylcarbamoyl)-4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetate
CID 23996830
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-(2-phenylethyl)-N-propylquinazoline-7-carboxamide
CID 46284183
methyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate
CID 7737925

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate?
The IUPAC name of methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate (CID 7469138) is methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCC(C)=O)nc2c1.
What is the InChIKey of methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate?
The InChIKey is PMSVLKKQACHBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-14(24)13-28-21-22-18-12-16(20(26)27-2)8-9-17(18)19(25)23(21)11-10-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3.
What are the key properties of methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate?
methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate is sourced from PubChem (CID 7469138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).