methyl 2-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]propanoate

C18H16N2O3S — CID 3064230

IUPACmethyl 2-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C18H16N2O3S/c1-11(17(22)23-2)12-7-9-13(10-8-12)20-16(21)14-5-3-4-6-15(14)19-18(20)24/h3-11H,1-2H3,(H,19,24)
InChIKeyHLOMZYIUZUJVOT-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.32
Rot. Bonds3

About methyl 2-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]propanoate

methyl 2-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]propanoate (PubChem CID 3064230) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 2-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]propanoate
PubChem CID3064230
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Namemethyl 2-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C18H16N2O3S/c1-11(17(22)23-2)12-7-9-13(10-8-12)20-16(21)14-5-3-4-6-15(14)19-18(20)24/h3-11H,1-2H3,(H,19,24)
InChIKeyHLOMZYIUZUJVOT-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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 2-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]propanoate?
The IUPAC name of methyl 2-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]propanoate (CID 3064230) is methyl 2-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]propanoate?
The canonical SMILES for methyl 2-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]propanoate is COC(=O)C(C)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1.
What is the InChIKey of methyl 2-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]propanoate?
The InChIKey is HLOMZYIUZUJVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-11(17(22)23-2)12-7-9-13(10-8-12)20-16(21)14-5-3-4-6-15(14)19-18(20)24/h3-11H,1-2H3,(H,19,24).
What are the key properties of methyl 2-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]propanoate?
methyl 2-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]propanoate has a molecular weight of 340.40 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]propanoate is sourced from PubChem (CID 3064230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).