3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one

C18H18N2O2S — CID 2105619

IUPAC3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
SMILESCCn1c(SCc2cccc(OC)c2)nc2ccccc2c1=O
InChIInChI=1S/C18H18N2O2S/c1-3-20-17(21)15-9-4-5-10-16(15)19-18(20)23-12-13-7-6-8-14(11-13)22-2/h4-11H,3,12H2,1-2H3
InChIKeyUPKZHORXDSMDID-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.72
Rot. Bonds5

About 3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one

3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 2105619) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
PubChem CID2105619
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
SMILESCCn1c(SCc2cccc(OC)c2)nc2ccccc2c1=O
InChIInChI=1S/C18H18N2O2S/c1-3-20-17(21)15-9-4-5-10-16(15)19-18(20)23-12-13-7-6-8-14(11-13)22-2/h4-11H,3,12H2,1-2H3
InChIKeyUPKZHORXDSMDID-UHFFFAOYSA-N
XLogP3.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one (CID 2105619) is 3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one is CCn1c(SCc2cccc(OC)c2)nc2ccccc2c1=O.
What is the InChIKey of 3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is UPKZHORXDSMDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-3-20-17(21)15-9-4-5-10-16(15)19-18(20)23-12-13-7-6-8-14(11-13)22-2/h4-11H,3,12H2,1-2H3.
What are the key properties of 3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 326.42 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 2105619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).