3-[(4-chlorophenyl)methyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one

C19H19ClN2O3S — CID 3261614

IUPAC3-[(4-chlorophenyl)methyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCOc1cc2[nH]c(=S)n(Cc3ccc(Cl)cc3)c(=O)c2cc1OCC
InChIInChI=1S/C19H19ClN2O3S/c1-3-24-16-9-14-15(10-17(16)25-4-2)21-19(26)22(18(14)23)11-12-5-7-13(20)8-6-12/h5-10H,3-4,11H2,1-2H3,(H,21,26)
InChIKeyWJDMYSLVPYTZOP-UHFFFAOYSA-N
MW390.89 g/mol
LogP4.56
Rot. Bonds6

About 3-[(4-chlorophenyl)methyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one

3-[(4-chlorophenyl)methyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 3261614) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID3261614
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name3-[(4-chlorophenyl)methyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCOc1cc2[nH]c(=S)n(Cc3ccc(Cl)cc3)c(=O)c2cc1OCC
InChIInChI=1S/C19H19ClN2O3S/c1-3-24-16-9-14-15(10-17(16)25-4-2)21-19(26)22(18(14)23)11-12-5-7-13(20)8-6-12/h5-10H,3-4,11H2,1-2H3,(H,21,26)
InChIKeyWJDMYSLVPYTZOP-UHFFFAOYSA-N
XLogP4.56
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.56
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 3-[(4-chlorophenyl)methyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one (CID 3261614) is 3-[(4-chlorophenyl)methyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one is CCOc1cc2[nH]c(=S)n(Cc3ccc(Cl)cc3)c(=O)c2cc1OCC.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is WJDMYSLVPYTZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c1-3-24-16-9-14-15(10-17(16)25-4-2)21-19(26)22(18(14)23)11-12-5-7-13(20)8-6-12/h5-10H,3-4,11H2,1-2H3,(H,21,26).
What are the key properties of 3-[(4-chlorophenyl)methyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one?
3-[(4-chlorophenyl)methyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 390.89 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 3261614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).