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

C16H13FN2O2S — CID 135517773

IUPAC2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one
SMILESCOc1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1F
InChIInChI=1S/C16H13FN2O2S/c1-21-14-7-6-10(8-12(14)17)9-22-16-18-13-5-3-2-4-11(13)15(20)19-16/h2-8H,9H2,1H3,(H,18,19,20)
InChIKeyQOHWEXSOIQNRLI-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.36
Rot. Bonds4

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

2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one (PubChem CID 135517773) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one
PubChem CID135517773
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one
SMILESCOc1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1F
InChIInChI=1S/C16H13FN2O2S/c1-21-14-7-6-10(8-12(14)17)9-22-16-18-13-5-3-2-4-11(13)15(20)19-16/h2-8H,9H2,1H3,(H,18,19,20)
InChIKeyQOHWEXSOIQNRLI-UHFFFAOYSA-N
XLogP3.36
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Methoxyphenyl)quinazolin-4-ol
CID 135430309
N-[4-(4-fluorophenoxy)cyclohexyl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136249378
3-Ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 2105619
Sodium {3-[2-(4-methoxyphenyl)ethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}sulfanide
CID 3773368
2-{[2-(2-fluorophenoxy)ethyl]sulfanyl}quinazolin-4(1H)-one
CID 135435929
Smr000111404
CID 135449239
4-benzyl-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135923999
4-methoxy-N-(4-oxo-1,4-dihydroquinazolin-2-yl)benzamide
CID 135444505
Sdccgsbi-0660206.P001
CID 135611366
3-(4-methoxyphenyl)-2-(methylsulfanyl)quinazolin-4(3H)-one
CID 659793
2-[3-(3-Methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 860123
2-(3-Ethyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-N-(3-methoxy-phenyl)-acetamide
CID 1071918

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one (CID 135517773) is 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one is COc1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one?
The InChIKey is QOHWEXSOIQNRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c1-21-14-7-6-10(8-12(14)17)9-22-16-18-13-5-3-2-4-11(13)15(20)19-16/h2-8H,9H2,1H3,(H,18,19,20).
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one?
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one has a molecular weight of 316.36 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135517773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).