propan-2-yl 4-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]benzoate

C21H23N3O3S — CID 1194039

IUPACpropan-2-yl 4-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]benzoate
SMILESCC(C)OC(=O)c1ccc(Cn2nnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1
InChIInChI=1S/C21H23N3O3S/c1-12(2)27-21(26)15-7-5-14(6-8-15)11-24-20(25)18-16-9-4-13(3)10-17(16)28-19(18)22-23-24/h5-8,12-13H,4,9-11H2,1-3H3/t13-/m0/s1
InChIKeyBUCQMZAOZKHALR-ZDUSSCGKSA-N
MW397.50 g/mol
LogP3.59
Rot. Bonds4

About propan-2-yl 4-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]benzoate

propan-2-yl 4-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]benzoate (PubChem CID 1194039) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is propan-2-yl 4-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]benzoate
PubChem CID1194039
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Namepropan-2-yl 4-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]benzoate
SMILESCC(C)OC(=O)c1ccc(Cn2nnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1
InChIInChI=1S/C21H23N3O3S/c1-12(2)27-21(26)15-7-5-14(6-8-15)11-24-20(25)18-16-9-4-13(3)10-17(16)28-19(18)22-23-24/h5-8,12-13H,4,9-11H2,1-3H3/t13-/m0/s1
InChIKeyBUCQMZAOZKHALR-ZDUSSCGKSA-N
XLogP3.59
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 4-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]benzoate with MolForge

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Related Compounds

(7S)-3-[(4-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 733639
(7R)-3-[(3-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 733656
(7S)-7-methyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1193790
methyl 4-[[2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetyl]amino]benzoate
CID 7540662
3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 4194371
3-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 2944829
(7R)-3-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 733644
(7S)-7-methyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1194025
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]azanium
CID 9323851
(7R)-7-tert-butyl-3-[(4-propan-2-ylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 7453942
7-methyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 4117531
ethyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetate
CID 733185

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]benzoate?
The IUPAC name of propan-2-yl 4-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]benzoate (CID 1194039) is propan-2-yl 4-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]benzoate?
The canonical SMILES for propan-2-yl 4-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]benzoate is CC(C)OC(=O)c1ccc(Cn2nnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1.
What is the InChIKey of propan-2-yl 4-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]benzoate?
The InChIKey is BUCQMZAOZKHALR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-12(2)27-21(26)15-7-5-14(6-8-15)11-24-20(25)18-16-9-4-13(3)10-17(16)28-19(18)22-23-24/h5-8,12-13H,4,9-11H2,1-3H3/t13-/m0/s1.
What are the key properties of propan-2-yl 4-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]benzoate?
propan-2-yl 4-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]benzoate has a molecular weight of 397.50 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]benzoate is sourced from PubChem (CID 1194039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).