7-chloro-3-(3-ethoxypropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one

C20H25ClN4O3S — CID 55584960

IUPAC7-chloro-3-(3-ethoxypropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one
SMILESCCOCCCn1c(SCc2noc(CC(C)C)n2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H25ClN4O3S/c1-4-27-9-5-8-25-19(26)15-7-6-14(21)11-16(15)22-20(25)29-12-17-23-18(28-24-17)10-13(2)3/h6-7,11,13H,4-5,8-10,12H2,1-3H3
InChIKeySGUQPSYFMHSVKK-UHFFFAOYSA-N
MW436.97 g/mol
LogP4.35
Rot. Bonds10

About 7-chloro-3-(3-ethoxypropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one

7-chloro-3-(3-ethoxypropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one (PubChem CID 55584960) has the molecular formula C20H25ClN4O3S and a molecular weight of 436.97 g/mol. Its IUPAC name is 7-chloro-3-(3-ethoxypropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(3-ethoxypropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one
PubChem CID55584960
Molecular FormulaC20H25ClN4O3S
Molecular Weight436.97 g/mol
Exact Mass436.13
IUPAC Name7-chloro-3-(3-ethoxypropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one
SMILESCCOCCCn1c(SCc2noc(CC(C)C)n2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H25ClN4O3S/c1-4-27-9-5-8-25-19(26)15-7-6-14(21)11-16(15)22-20(25)29-12-17-23-18(28-24-17)10-13(2)3/h6-7,11,13H,4-5,8-10,12H2,1-3H3
InChIKeySGUQPSYFMHSVKK-UHFFFAOYSA-N
XLogP4.35
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-chloro-3-(3-ethoxypropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

7-chloro-3-(3-propan-2-yloxypropyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 52557811
2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one
CID 55357472
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide
CID 46811396
7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 37135543
2-[[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 137279500
6-bromo-3-(2-methylpropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one
CID 38659183
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 43024010
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N,N-diethylacetamide
CID 55309371
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexyl-N-ethylacetamide
CID 55311914
7-chloro-3-(3-propan-2-yloxypropyl)-2-prop-2-enylsulfanylquinazolin-4-one
CID 112776366
7-chloro-3-(2-methoxyethyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567594
3-ethyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 38663353

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3-ethoxypropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-(3-ethoxypropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one (CID 55584960) is 7-chloro-3-(3-ethoxypropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(3-ethoxypropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(3-ethoxypropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one is CCOCCCn1c(SCc2noc(CC(C)C)n2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-3-(3-ethoxypropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one?
The InChIKey is SGUQPSYFMHSVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3S/c1-4-27-9-5-8-25-19(26)15-7-6-14(21)11-16(15)22-20(25)29-12-17-23-18(28-24-17)10-13(2)3/h6-7,11,13H,4-5,8-10,12H2,1-3H3.
What are the key properties of 7-chloro-3-(3-ethoxypropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one?
7-chloro-3-(3-ethoxypropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one has a molecular weight of 436.97 g/mol, XLogP of 4.35, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3-ethoxypropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 55584960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).