methyl 2-methylsulfanyl-4-oxo-3-phenylquinazoline-5-carboxylate

C17H14N2O3S — CID 23276189

IUPACmethyl 2-methylsulfanyl-4-oxo-3-phenylquinazoline-5-carboxylate
SMILESCOC(=O)c1cccc2nc(SC)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C17H14N2O3S/c1-22-16(21)12-9-6-10-13-14(12)15(20)19(17(18-13)23-2)11-7-4-3-5-8-11/h3-10H,1-2H3
InChIKeyXDBTWXGYCKHEOU-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.89
Rot. Bonds3

About methyl 2-methylsulfanyl-4-oxo-3-phenylquinazoline-5-carboxylate

methyl 2-methylsulfanyl-4-oxo-3-phenylquinazoline-5-carboxylate (PubChem CID 23276189) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is methyl 2-methylsulfanyl-4-oxo-3-phenylquinazoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-methylsulfanyl-4-oxo-3-phenylquinazoline-5-carboxylate
PubChem CID23276189
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Namemethyl 2-methylsulfanyl-4-oxo-3-phenylquinazoline-5-carboxylate
SMILESCOC(=O)c1cccc2nc(SC)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C17H14N2O3S/c1-22-16(21)12-9-6-10-13-14(12)15(20)19(17(18-13)23-2)11-7-4-3-5-8-11/h3-10H,1-2H3
InChIKeyXDBTWXGYCKHEOU-UHFFFAOYSA-N
XLogP2.89
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methoxyphenyl)-2-methylsulfanylquinazolin-4-one
CID 659793
6-methoxy-5-methyl-2-methylsulfanyl-3-phenylpyrimidin-4-one
CID 70242692
ethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate
CID 11483531
1-(5-carbamoyl-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90235066
methyl 2-methylsulfanyl-1-phenylimidazole-4-carboxylate
CID 134910301
methyl 2-amino-4-phenylquinazoline-5-carboxylate
CID 174554853
methyl 3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propanoate
CID 9066303
1-(5-methoxy-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90232864
methyl 2-ethyl-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate
CID 130236105
methyl 2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]acetate
CID 18074079
2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 146171433
dimethyl 2-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzene-1,4-dicarboxylate
CID 2461075

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfanyl-4-oxo-3-phenylquinazoline-5-carboxylate?
The IUPAC name of methyl 2-methylsulfanyl-4-oxo-3-phenylquinazoline-5-carboxylate (CID 23276189) is methyl 2-methylsulfanyl-4-oxo-3-phenylquinazoline-5-carboxylate.
What is the SMILES notation for methyl 2-methylsulfanyl-4-oxo-3-phenylquinazoline-5-carboxylate?
The canonical SMILES for methyl 2-methylsulfanyl-4-oxo-3-phenylquinazoline-5-carboxylate is COC(=O)c1cccc2nc(SC)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of methyl 2-methylsulfanyl-4-oxo-3-phenylquinazoline-5-carboxylate?
The InChIKey is XDBTWXGYCKHEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-22-16(21)12-9-6-10-13-14(12)15(20)19(17(18-13)23-2)11-7-4-3-5-8-11/h3-10H,1-2H3.
What are the key properties of methyl 2-methylsulfanyl-4-oxo-3-phenylquinazoline-5-carboxylate?
methyl 2-methylsulfanyl-4-oxo-3-phenylquinazoline-5-carboxylate has a molecular weight of 326.38 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfanyl-4-oxo-3-phenylquinazoline-5-carboxylate is sourced from PubChem (CID 23276189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).