3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propyl-diethylazanium

C17H23N4OS+ — CID 9375415

IUPAC3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propyl-diethylazanium
SMILESCC[NH+](CC)CCCn1c(SCC#N)nc2ccccc2c1=O
InChIInChI=1S/C17H22N4OS/c1-3-20(4-2)11-7-12-21-16(22)14-8-5-6-9-15(14)19-17(21)23-13-10-18/h5-6,8-9H,3-4,7,11-13H2,1-2H3/p+1
InChIKeyWAYFYRLPFXDBJT-UHFFFAOYSA-O
MW331.47 g/mol
LogP1.33
Rot. Bonds8

About 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propyl-diethylazanium

3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propyl-diethylazanium (PubChem CID 9375415) has the molecular formula C17H23N4OS+ and a molecular weight of 331.47 g/mol. Its IUPAC name is 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propyl-diethylazanium.

Molecular Properties

Compound Name3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propyl-diethylazanium
PubChem CID9375415
Molecular FormulaC17H23N4OS+
Molecular Weight331.47 g/mol
Exact Mass331.16
IUPAC Name3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propyl-diethylazanium
SMILESCC[NH+](CC)CCCn1c(SCC#N)nc2ccccc2c1=O
InChIInChI=1S/C17H22N4OS/c1-3-20(4-2)11-7-12-21-16(22)14-8-5-6-9-15(14)19-17(21)23-13-10-18/h5-6,8-9H,3-4,7,11-13H2,1-2H3/p+1
InChIKeyWAYFYRLPFXDBJT-UHFFFAOYSA-O
XLogP1.33
TPSA63.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate
CID 9066302
N-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]acetamide
CID 3243886
N-benzyl-4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]butanamide
CID 5097572
4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
CID 7875313
2-(3-amino-4-oxoquinazolin-2-yl)sulfanylacetonitrile
CID 17024685
diethyl-[2-[4-oxo-2-[2-oxo-2-(propylamino)ethyl]sulfanylquinazolin-3-yl]ethyl]azanium
CID 7956141
N-(cyanomethyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide
CID 29432257
2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 78815225
3-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 8833695
3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one
CID 110931344
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2595117
2-(2-bromoprop-2-enylsulfanyl)-3-butylquinazolin-4-one
CID 52727602

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propyl-diethylazanium?
The IUPAC name of 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propyl-diethylazanium (CID 9375415) is 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propyl-diethylazanium.
What is the SMILES notation for 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propyl-diethylazanium?
The canonical SMILES for 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propyl-diethylazanium is CC[NH+](CC)CCCn1c(SCC#N)nc2ccccc2c1=O.
What is the InChIKey of 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propyl-diethylazanium?
The InChIKey is WAYFYRLPFXDBJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N4OS/c1-3-20(4-2)11-7-12-21-16(22)14-8-5-6-9-15(14)19-17(21)23-13-10-18/h5-6,8-9H,3-4,7,11-13H2,1-2H3/p+1.
What are the key properties of 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propyl-diethylazanium?
3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propyl-diethylazanium has a molecular weight of 331.47 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propyl-diethylazanium is sourced from PubChem (CID 9375415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).