3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one

C20H23N3O2S — CID 55458941

IUPAC3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
SMILESCC(C)OCCCn1c(SCc2ccccn2)nc2ccccc2c1=O
InChIInChI=1S/C20H23N3O2S/c1-15(2)25-13-7-12-23-19(24)17-9-3-4-10-18(17)22-20(23)26-14-16-8-5-6-11-21-16/h3-6,8-11,15H,7,12-14H2,1-2H3
InChIKeyAKJARCFPWBWCDK-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.90
Rot. Bonds8

About 3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one

3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one (PubChem CID 55458941) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
PubChem CID55458941
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
SMILESCC(C)OCCCn1c(SCc2ccccn2)nc2ccccc2c1=O
InChIInChI=1S/C20H23N3O2S/c1-15(2)25-13-7-12-23-19(24)17-9-3-4-10-18(17)22-20(23)26-14-16-8-5-6-11-21-16/h3-6,8-11,15H,7,12-14H2,1-2H3
InChIKeyAKJARCFPWBWCDK-UHFFFAOYSA-N
XLogP3.90
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.90
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-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365568
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365582
N-methyl-3-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropane-1-sulfonamide
CID 56529141
3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 42157039
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 7738228
2-(2-hydroxy-3-naphthalen-2-yloxypropyl)sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 24593539
2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-phenyl-N-propan-2-ylacetamide
CID 16510530
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 16510488
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 30110365
N-(2-ethylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 42156570
N-[(1R,2R)-2-methylcyclohexyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 7738221
N-cyclopropyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 24686290

Frequently Asked Questions

What is the IUPAC name of 3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one (CID 55458941) is 3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one is CC(C)OCCCn1c(SCc2ccccn2)nc2ccccc2c1=O.
What is the InChIKey of 3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one?
The InChIKey is AKJARCFPWBWCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-15(2)25-13-7-12-23-19(24)17-9-3-4-10-18(17)22-20(23)26-14-16-8-5-6-11-21-16/h3-6,8-11,15H,7,12-14H2,1-2H3.
What are the key properties of 3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one?
3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one has a molecular weight of 369.49 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 55458941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).