3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

C20H19N5O3S — CID 5035185

IUPAC3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCOCC(C)n1c(SCn2nnc3ccccc3c2=O)nc2ccccc2c1=O
InChIInChI=1S/C20H19N5O3S/c1-13(11-28-2)25-19(27)14-7-3-5-9-16(14)21-20(25)29-12-24-18(26)15-8-4-6-10-17(15)22-23-24/h3-10,13H,11-12H2,1-2H3
InChIKeyOBBMYCRQPOVBCZ-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.46
Rot. Bonds6

About 3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 5035185) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID5035185
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCOCC(C)n1c(SCn2nnc3ccccc3c2=O)nc2ccccc2c1=O
InChIInChI=1S/C20H19N5O3S/c1-13(11-28-2)25-19(27)14-7-3-5-9-16(14)21-20(25)29-12-24-18(26)15-8-4-6-10-17(15)22-23-24/h3-10,13H,11-12H2,1-2H3
InChIKeyOBBMYCRQPOVBCZ-UHFFFAOYSA-N
XLogP2.46
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one with MolForge

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Launch Full Analysis

Related Compounds

N-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2521772
2-[(4-chlorophenyl)methylsulfanyl]-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2521731
2-[(2-fluorophenyl)methylsulfanyl]-3-(1-methoxypropan-2-yl)quinazolin-4-one
CID 42964052
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2700658
3-(1-methoxypropan-2-yl)-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 3941274
N-cyclooctyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2700682
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2371958
3-[(2S)-1-methoxypropan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 2097838
3-[(2S)-1-methoxypropan-2-yl]-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2110657
N-[(4-fluorophenyl)methyl]-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2087998
3-[(2S)-1-methoxypropan-2-yl]-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one
CID 2686041
N-(2-cyanoethyl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 2419879

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 5035185) is 3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is COCC(C)n1c(SCn2nnc3ccccc3c2=O)nc2ccccc2c1=O.
What is the InChIKey of 3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is OBBMYCRQPOVBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-13(11-28-2)25-19(27)14-7-3-5-9-16(14)21-20(25)29-12-24-18(26)15-8-4-6-10-17(15)22-23-24/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 409.47 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 5035185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).