2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one

C23H23FN2O3S — CID 25490734

IUPAC2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESO=C(CCCSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O3S/c24-17-11-9-16(10-12-17)21(27)8-4-14-30-23-25-20-7-2-1-6-19(20)22(28)26(23)15-18-5-3-13-29-18/h1-2,6-7,9-12,18H,3-5,8,13-15H2/t18-/m0/s1
InChIKeyBBFRZISINSSQLJ-SFHVURJKSA-N
MW426.51 g/mol
LogP4.47
Rot. Bonds8

About 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one

2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 25490734) has the molecular formula C23H23FN2O3S and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
PubChem CID25490734
Molecular FormulaC23H23FN2O3S
Molecular Weight426.51 g/mol
Exact Mass426.14
IUPAC Name2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESO=C(CCCSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O3S/c24-17-11-9-16(10-12-17)21(27)8-4-14-30-23-25-20-7-2-1-6-19(20)22(28)26(23)15-18-5-3-13-29-18/h1-2,6-7,9-12,18H,3-5,8,13-15H2/t18-/m0/s1
InChIKeyBBFRZISINSSQLJ-SFHVURJKSA-N
XLogP4.47
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3149137
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826
2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 8676139
2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515515
2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4611674
3-(oxolan-2-ylmethyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 17491957
2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869158
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4805171
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 55373642
N,N-dimethyl-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7869023
methyl 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetate
CID 3169105
N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3169104

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one (CID 25490734) is 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one is O=C(CCCSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The InChIKey is BBFRZISINSSQLJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23FN2O3S/c24-17-11-9-16(10-12-17)21(27)8-4-14-30-23-25-20-7-2-1-6-19(20)22(28)26(23)15-18-5-3-13-29-18/h1-2,6-7,9-12,18H,3-5,8,13-15H2/t18-/m0/s1.
What are the key properties of 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 426.51 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 25490734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).