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

C18H16N2O3S — CID 46289075

IUPACmethyl 3-(3-ethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCCc1cccc(-n2c(=S)[nH]c3cc(C(=O)OC)ccc3c2=O)c1
InChIInChI=1S/C18H16N2O3S/c1-3-11-5-4-6-13(9-11)20-16(21)14-8-7-12(17(22)23-2)10-15(14)19-18(20)24/h4-10H,3H2,1-2H3,(H,19,24)
InChIKeyCJHKLUMBBSIFCP-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.40
Rot. Bonds3

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

methyl 3-(3-ethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 46289075) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 3-(3-ethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-ethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
PubChem CID46289075
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Namemethyl 3-(3-ethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCCc1cccc(-n2c(=S)[nH]c3cc(C(=O)OC)ccc3c2=O)c1
InChIInChI=1S/C18H16N2O3S/c1-3-11-5-4-6-13(9-11)20-16(21)14-8-7-12(17(22)23-2)10-15(14)19-18(20)24/h4-10H,3H2,1-2H3,(H,19,24)
InChIKeyCJHKLUMBBSIFCP-UHFFFAOYSA-N
XLogP3.40
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-ethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-(3-ethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 46289075) is methyl 3-(3-ethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-(3-ethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-(3-ethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is CCc1cccc(-n2c(=S)[nH]c3cc(C(=O)OC)ccc3c2=O)c1.
What is the InChIKey of methyl 3-(3-ethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The InChIKey is CJHKLUMBBSIFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-3-11-5-4-6-13(9-11)20-16(21)14-8-7-12(17(22)23-2)10-15(14)19-18(20)24/h4-10H,3H2,1-2H3,(H,19,24).
What are the key properties of methyl 3-(3-ethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
methyl 3-(3-ethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-ethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 46289075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).