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

C17H16N2O2S — CID 135444068

IUPAC2-[2-(3-methylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one
SMILESCc1cccc(OCCSc2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C17H16N2O2S/c1-12-5-4-6-13(11-12)21-9-10-22-17-18-15-8-3-2-7-14(15)16(20)19-17/h2-8,11H,9-10H2,1H3,(H,18,19,20)
InChIKeyKFFYRABRPIOGQQ-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.40
Rot. Bonds5

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

2-[2-(3-methylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one (PubChem CID 135444068) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[2-(3-methylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(3-methylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one
PubChem CID135444068
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name2-[2-(3-methylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one
SMILESCc1cccc(OCCSc2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C17H16N2O2S/c1-12-5-4-6-13(11-12)21-9-10-22-17-18-15-8-3-2-7-14(15)16(20)19-17/h2-8,11H,9-10H2,1H3,(H,18,19,20)
InChIKeyKFFYRABRPIOGQQ-UHFFFAOYSA-N
XLogP3.40
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[2-(3-methylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one (CID 135444068) is 2-[2-(3-methylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-(3-methylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-(3-methylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one is Cc1cccc(OCCSc2nc3ccccc3c(=O)[nH]2)c1.
What is the InChIKey of 2-[2-(3-methylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
The InChIKey is KFFYRABRPIOGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-12-5-4-6-13(11-12)21-9-10-22-17-18-15-8-3-2-7-14(15)16(20)19-17/h2-8,11H,9-10H2,1H3,(H,18,19,20).
What are the key properties of 2-[2-(3-methylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
2-[2-(3-methylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one has a molecular weight of 312.39 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135444068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).