methyl 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

C17H14N2O4S — CID 3462293

IUPACmethyl 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(-c3ccc(OC)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C17H14N2O4S/c1-22-12-6-4-11(5-7-12)19-15(20)13-8-3-10(16(21)23-2)9-14(13)18-17(19)24/h3-9H,1-2H3,(H,18,24)
InChIKeyZNAATCORTWQKDC-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.84
Rot. Bonds3

About methyl 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

methyl 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 3462293) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is methyl 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
PubChem CID3462293
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Namemethyl 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(-c3ccc(OC)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C17H14N2O4S/c1-22-12-6-4-11(5-7-12)19-15(20)13-8-3-10(16(21)23-2)9-14(13)18-17(19)24/h3-9H,1-2H3,(H,18,24)
InChIKeyZNAATCORTWQKDC-UHFFFAOYSA-N
XLogP2.84
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 3462293) is methyl 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(-c3ccc(OC)cc3)c(=S)[nH]c2c1.
What is the InChIKey of methyl 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The InChIKey is ZNAATCORTWQKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-22-12-6-4-11(5-7-12)19-15(20)13-8-3-10(16(21)23-2)9-14(13)18-17(19)24/h3-9H,1-2H3,(H,18,24).
What are the key properties of methyl 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
methyl 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 342.38 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 3462293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).