3-(2-methoxyethyl)-2-phenacylsulfanylquinazolin-4-one

C19H18N2O3S — CID 3149116

IUPAC3-(2-methoxyethyl)-2-phenacylsulfanylquinazolin-4-one
SMILESCOCCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C19H18N2O3S/c1-24-12-11-21-18(23)15-9-5-6-10-16(15)20-19(21)25-13-17(22)14-7-3-2-4-8-14/h2-10H,11-13H2,1H3
InChIKeyOHZWHXGCVLSDJY-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.02
Rot. Bonds7

About 3-(2-methoxyethyl)-2-phenacylsulfanylquinazolin-4-one

3-(2-methoxyethyl)-2-phenacylsulfanylquinazolin-4-one (PubChem CID 3149116) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-phenacylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(2-methoxyethyl)-2-phenacylsulfanylquinazolin-4-one
PubChem CID3149116
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name3-(2-methoxyethyl)-2-phenacylsulfanylquinazolin-4-one
SMILESCOCCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C19H18N2O3S/c1-24-12-11-21-18(23)15-9-5-6-10-16(15)20-19(21)25-13-17(22)14-7-3-2-4-8-14/h2-10H,11-13H2,1H3
InChIKeyOHZWHXGCVLSDJY-UHFFFAOYSA-N
XLogP3.02
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-2-phenacylsulfanylquinazolin-4-one?
The IUPAC name of 3-(2-methoxyethyl)-2-phenacylsulfanylquinazolin-4-one (CID 3149116) is 3-(2-methoxyethyl)-2-phenacylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-(2-methoxyethyl)-2-phenacylsulfanylquinazolin-4-one?
The canonical SMILES for 3-(2-methoxyethyl)-2-phenacylsulfanylquinazolin-4-one is COCCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of 3-(2-methoxyethyl)-2-phenacylsulfanylquinazolin-4-one?
The InChIKey is OHZWHXGCVLSDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-24-12-11-21-18(23)15-9-5-6-10-16(15)20-19(21)25-13-17(22)14-7-3-2-4-8-14/h2-10H,11-13H2,1H3.
What are the key properties of 3-(2-methoxyethyl)-2-phenacylsulfanylquinazolin-4-one?
3-(2-methoxyethyl)-2-phenacylsulfanylquinazolin-4-one has a molecular weight of 354.43 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-2-phenacylsulfanylquinazolin-4-one is sourced from PubChem (CID 3149116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).