7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one

C20H20ClFN2O3S — CID 112775431

IUPAC7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(SCCCOc2ccc(F)cc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H20ClFN2O3S/c1-26-11-9-24-19(25)17-8-3-14(21)13-18(17)23-20(24)28-12-2-10-27-16-6-4-15(22)5-7-16/h3-8,13H,2,9-12H2,1H3
InChIKeyIQSZTZAGHXLDQN-UHFFFAOYSA-N
MW422.91 g/mol
LogP4.40
Rot. Bonds9

About 7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one

7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one (PubChem CID 112775431) has the molecular formula C20H20ClFN2O3S and a molecular weight of 422.91 g/mol. Its IUPAC name is 7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
PubChem CID112775431
Molecular FormulaC20H20ClFN2O3S
Molecular Weight422.91 g/mol
Exact Mass422.09
IUPAC Name7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(SCCCOc2ccc(F)cc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H20ClFN2O3S/c1-26-11-9-24-19(25)17-8-3-14(21)13-18(17)23-20(24)28-12-2-10-27-16-6-4-15(22)5-7-16/h3-8,13H,2,9-12H2,1H3
InChIKeyIQSZTZAGHXLDQN-UHFFFAOYSA-N
XLogP4.40
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 54.40
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-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 2611223
2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 112776655
5-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 112775432
3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
CID 53366636
7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one
CID 16504946
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 42015219
7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one
CID 42402642
6-[[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55479682
7-chloro-3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 2611038
7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41296647
3-(2-methoxyethyl)-2-(2-phenoxyethylsulfanyl)quinazolin-4-one
CID 2082259
N-(butylcarbamoyl)-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 27361380

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one?
The IUPAC name of 7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one (CID 112775431) is 7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one is COCCn1c(SCCCOc2ccc(F)cc2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one?
The InChIKey is IQSZTZAGHXLDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O3S/c1-26-11-9-24-19(25)17-8-3-14(21)13-18(17)23-20(24)28-12-2-10-27-16-6-4-15(22)5-7-16/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one?
7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one has a molecular weight of 422.91 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one is sourced from PubChem (CID 112775431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).