2-[2-(2-methoxyphenoxy)ethylsulfanyl]-3H-quinazolin-4-one

C17H16N2O3S — CID 135449239

IUPAC2-[2-(2-methoxyphenoxy)ethylsulfanyl]-3H-quinazolin-4-one
SMILESCOc1ccccc1OCCSc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H16N2O3S/c1-21-14-8-4-5-9-15(14)22-10-11-23-17-18-13-7-3-2-6-12(13)16(20)19-17/h2-9H,10-11H2,1H3,(H,18,19,20)
InChIKeyVLXLDLIEDSADFW-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.10
Rot. Bonds6

About 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-3H-quinazolin-4-one

2-[2-(2-methoxyphenoxy)ethylsulfanyl]-3H-quinazolin-4-one (PubChem CID 135449239) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(2-methoxyphenoxy)ethylsulfanyl]-3H-quinazolin-4-one
PubChem CID135449239
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-[2-(2-methoxyphenoxy)ethylsulfanyl]-3H-quinazolin-4-one
SMILESCOc1ccccc1OCCSc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H16N2O3S/c1-21-14-8-4-5-9-15(14)22-10-11-23-17-18-13-7-3-2-6-12(13)16(20)19-17/h2-9H,10-11H2,1H3,(H,18,19,20)
InChIKeyVLXLDLIEDSADFW-UHFFFAOYSA-N
XLogP3.10
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-3H-quinazolin-4-one (CID 135449239) is 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-3H-quinazolin-4-one is COc1ccccc1OCCSc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
The InChIKey is VLXLDLIEDSADFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-21-14-8-4-5-9-15(14)22-10-11-23-17-18-13-7-3-2-6-12(13)16(20)19-17/h2-9H,10-11H2,1H3,(H,18,19,20).
What are the key properties of 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
2-[2-(2-methoxyphenoxy)ethylsulfanyl]-3H-quinazolin-4-one has a molecular weight of 328.39 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyphenoxy)ethylsulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135449239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).