3-(3,4-dichlorophenyl)-2-ethylsulfanylquinazolin-4-one

C16H12Cl2N2OS — CID 2615399

IUPAC3-(3,4-dichlorophenyl)-2-ethylsulfanylquinazolin-4-one
SMILESCCSc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N2OS/c1-2-22-16-19-14-6-4-3-5-11(14)15(21)20(16)10-7-8-12(17)13(18)9-10/h3-9H,2H2,1H3
InChIKeyGTSHFUBVULPORN-UHFFFAOYSA-N
MW351.26 g/mol
LogP4.80
Rot. Bonds3

About 3-(3,4-dichlorophenyl)-2-ethylsulfanylquinazolin-4-one

3-(3,4-dichlorophenyl)-2-ethylsulfanylquinazolin-4-one (PubChem CID 2615399) has the molecular formula C16H12Cl2N2OS and a molecular weight of 351.26 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-2-ethylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-2-ethylsulfanylquinazolin-4-one
PubChem CID2615399
Molecular FormulaC16H12Cl2N2OS
Molecular Weight351.26 g/mol
Exact Mass350.00
IUPAC Name3-(3,4-dichlorophenyl)-2-ethylsulfanylquinazolin-4-one
SMILESCCSc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N2OS/c1-2-22-16-19-14-6-4-3-5-11(14)15(21)20(16)10-7-8-12(17)13(18)9-10/h3-9H,2H2,1H3
InChIKeyGTSHFUBVULPORN-UHFFFAOYSA-N
XLogP4.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-2-ethylsulfanylquinazolin-4-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-2-ethylsulfanylquinazolin-4-one (CID 2615399) is 3-(3,4-dichlorophenyl)-2-ethylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-2-ethylsulfanylquinazolin-4-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-2-ethylsulfanylquinazolin-4-one is CCSc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-2-ethylsulfanylquinazolin-4-one?
The InChIKey is GTSHFUBVULPORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2OS/c1-2-22-16-19-14-6-4-3-5-11(14)15(21)20(16)10-7-8-12(17)13(18)9-10/h3-9H,2H2,1H3.
What are the key properties of 3-(3,4-dichlorophenyl)-2-ethylsulfanylquinazolin-4-one?
3-(3,4-dichlorophenyl)-2-ethylsulfanylquinazolin-4-one has a molecular weight of 351.26 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-2-ethylsulfanylquinazolin-4-one is sourced from PubChem (CID 2615399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).