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

C16H13FN2O2S — CID 135435929

IUPAC2-[2-(2-fluorophenoxy)ethylsulfanyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCCOc2ccccc2F)nc2ccccc12
InChIInChI=1S/C16H13FN2O2S/c17-12-6-2-4-8-14(12)21-9-10-22-16-18-13-7-3-1-5-11(13)15(20)19-16/h1-8H,9-10H2,(H,18,19,20)
InChIKeyTXTMPASTYLVEBA-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.23
Rot. Bonds5

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

2-[2-(2-fluorophenoxy)ethylsulfanyl]-3H-quinazolin-4-one (PubChem CID 135435929) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(2-fluorophenoxy)ethylsulfanyl]-3H-quinazolin-4-one
PubChem CID135435929
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Name2-[2-(2-fluorophenoxy)ethylsulfanyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCCOc2ccccc2F)nc2ccccc12
InChIInChI=1S/C16H13FN2O2S/c17-12-6-2-4-8-14(12)21-9-10-22-16-18-13-7-3-1-5-11(13)15(20)19-16/h1-8H,9-10H2,(H,18,19,20)
InChIKeyTXTMPASTYLVEBA-UHFFFAOYSA-N
XLogP3.23
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.23
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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Related Compounds

N-[trans-4-(4-Cyanophenoxy)cyclohexyl]-3-[(4-Oxo-3,4-Dihydroquinazolin-2-Yl)sulfanyl]propanamide
CID 135566884
2-(4-ethoxyphenyl)-3H-quinazolin-4-one
CID 135567247
N-[4-(4-fluorophenoxy)cyclohexyl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136249378
2-phenoxymethyl-3H-quinazolin-4-one
CID 135416161
2-(2-ethoxyphenyl)-4-(3H)-quinazolone
CID 136006573
3-Ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 2105619
3-[4-(2-fluorophenoxy)butyl]-4(3H)-quinazolinone
CID 2216097
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one
CID 135517773
2-[(E)-2-(3-prop-2-enoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135681131
2-[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]acetonitrile
CID 135681138
Smr000111404
CID 135449239
3-(4-methoxyphenyl)-2-(methylsulfanyl)quinazolin-4(3H)-one
CID 659793

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3H-quinazolin-4-one (CID 135435929) is 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3H-quinazolin-4-one is O=c1[nH]c(SCCOc2ccccc2F)nc2ccccc12.
What is the InChIKey of 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
The InChIKey is TXTMPASTYLVEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c17-12-6-2-4-8-14(12)21-9-10-22-16-18-13-7-3-1-5-11(13)15(20)19-16/h1-8H,9-10H2,(H,18,19,20).
What are the key properties of 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
2-[2-(2-fluorophenoxy)ethylsulfanyl]-3H-quinazolin-4-one has a molecular weight of 316.36 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenoxy)ethylsulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135435929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).