methyl 3-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate

C18H16N2O4S — CID 166180675

IUPACmethyl 3-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccc(SC)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C18H16N2O4S/c1-24-17(22)12-5-8-14-15(9-12)19-18(23)20(16(14)21)10-11-3-6-13(25-2)7-4-11/h3-9H,10H2,1-2H3,(H,19,23)
InChIKeyZKELWAAETNXYBF-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.25
Rot. Bonds4

About methyl 3-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate

methyl 3-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate (PubChem CID 166180675) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl 3-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
PubChem CID166180675
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Namemethyl 3-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccc(SC)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C18H16N2O4S/c1-24-17(22)12-5-8-14-15(9-12)19-18(23)20(16(14)21)10-11-3-6-13(25-2)7-4-11/h3-9H,10H2,1-2H3,(H,19,23)
InChIKeyZKELWAAETNXYBF-UHFFFAOYSA-N
XLogP2.25
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 714468
methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4641991
methyl 3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 51937874
N-butyl-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 15988112
methyl 3-[6-[2-(4-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 4091982
methyl 3-[3-(N-methylanilino)propyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 25335953
2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid
CID 27440469
2,4-dioxo-3-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-quinazoline-7-carboxylic acid
CID 56771826
N-(furan-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 15995150
methyl 3-[[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 27440502
7-(4-benzylpiperazine-1-carbonyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione
CID 3240438
methyl 3-[6-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 4091974

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate (CID 166180675) is methyl 3-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(Cc3ccc(SC)cc3)c(=O)[nH]c2c1.
What is the InChIKey of methyl 3-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
The InChIKey is ZKELWAAETNXYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-24-17(22)12-5-8-14-15(9-12)19-18(23)20(16(14)21)10-11-3-6-13(25-2)7-4-11/h3-9H,10H2,1-2H3,(H,19,23).
What are the key properties of methyl 3-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?
methyl 3-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 166180675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).