methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate

C19H18N2O3S — CID 7876216

IUPACmethyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate
SMILESCCn1c(SCc2cccc(C(=O)OC)c2)nc2ccccc2c1=O
InChIInChI=1S/C19H18N2O3S/c1-3-21-17(22)15-9-4-5-10-16(15)20-19(21)25-12-13-7-6-8-14(11-13)18(23)24-2/h4-11H,3,12H2,1-2H3
InChIKeyZSNMPZSZECAMCG-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.50
Rot. Bonds5

About methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate

methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate (PubChem CID 7876216) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate
PubChem CID7876216
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Namemethyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate
SMILESCCn1c(SCc2cccc(C(=O)OC)c2)nc2ccccc2c1=O
InChIInChI=1S/C19H18N2O3S/c1-3-21-17(22)15-9-4-5-10-16(15)20-19(21)25-12-13-7-6-8-14(11-13)18(23)24-2/h4-11H,3,12H2,1-2H3
InChIKeyZSNMPZSZECAMCG-UHFFFAOYSA-N
XLogP3.50
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 110005199
3-ethyl-2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 8675671
3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
CID 977444
methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 7469138
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
6-bromo-3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 24577737
2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one
CID 8674808
ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 46101542
4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351042
3-[2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propanoic acid
CID 45459424
methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 51141111

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate (CID 7876216) is methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate is CCn1c(SCc2cccc(C(=O)OC)c2)nc2ccccc2c1=O.
What is the InChIKey of methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is ZSNMPZSZECAMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-3-21-17(22)15-9-4-5-10-16(15)20-19(21)25-12-13-7-6-8-14(11-13)18(23)24-2/h4-11H,3,12H2,1-2H3.
What are the key properties of methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate?
methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 354.43 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 7876216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).