7-chloro-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one

C21H20ClFN2O3S — CID 2611223

IUPAC7-chloro-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(SCCCC(=O)c2ccc(F)cc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H20ClFN2O3S/c1-28-11-10-25-20(27)17-9-6-15(22)13-18(17)24-21(25)29-12-2-3-19(26)14-4-7-16(23)8-5-14/h4-9,13H,2-3,10-12H2,1H3
InChIKeyWNWZXKFPDVRYRO-UHFFFAOYSA-N
MW434.92 g/mol
LogP4.59
Rot. Bonds9

About 7-chloro-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one

7-chloro-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one (PubChem CID 2611223) has the molecular formula C21H20ClFN2O3S and a molecular weight of 434.92 g/mol. Its IUPAC name is 7-chloro-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
PubChem CID2611223
Molecular FormulaC21H20ClFN2O3S
Molecular Weight434.92 g/mol
Exact Mass434.09
IUPAC Name7-chloro-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(SCCCC(=O)c2ccc(F)cc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H20ClFN2O3S/c1-28-11-10-25-20(27)17-9-6-15(22)13-18(17)24-21(25)29-12-2-3-19(26)14-4-7-16(23)8-5-14/h4-9,13H,2-3,10-12H2,1H3
InChIKeyWNWZXKFPDVRYRO-UHFFFAOYSA-N
XLogP4.59
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 54.59
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

7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 112775431
5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112775432
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 42015219
3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one
CID 112776674
7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one
CID 16504946
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 16504959
7-chloro-3-(2-methoxyethyl)-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2611042
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
CID 24577051
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide
CID 2611294
N-benzyl-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2611271
7-chloro-3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 2611038
3-[[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 55631900

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
The IUPAC name of 7-chloro-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one (CID 2611223) is 7-chloro-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one is COCCn1c(SCCCC(=O)c2ccc(F)cc2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
The InChIKey is WNWZXKFPDVRYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O3S/c1-28-11-10-25-20(27)17-9-6-15(22)13-18(17)24-21(25)29-12-2-3-19(26)14-4-7-16(23)8-5-14/h4-9,13H,2-3,10-12H2,1H3.
What are the key properties of 7-chloro-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
7-chloro-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one has a molecular weight of 434.92 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one is sourced from PubChem (CID 2611223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).