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

C21H26N5O2S+ — CID 9323851

IUPACmethyl-[[4-(methylcarbamoyl)phenyl]methyl]-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)Cn2nnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1
InChIInChI=1S/C21H25N5O2S/c1-13-4-9-16-17(10-13)29-20-18(16)21(28)26(24-23-20)12-25(3)11-14-5-7-15(8-6-14)19(27)22-2/h5-8,13H,4,9-12H2,1-3H3,(H,22,27)/p+1/t13-/m0/s1
InChIKeyBCPSOZPPINYZBI-ZDUSSCGKSA-O
MW412.54 g/mol
LogP1.01
Rot. Bonds5

About 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

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 (PubChem CID 9323851) has the molecular formula C21H26N5O2S+ and a molecular weight of 412.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl-[[4-(methylcarbamoyl)phenyl]methyl]-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]azanium
PubChem CID9323851
Molecular FormulaC21H26N5O2S+
Molecular Weight412.54 g/mol
Exact Mass412.18
IUPAC Namemethyl-[[4-(methylcarbamoyl)phenyl]methyl]-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)Cn2nnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1
InChIInChI=1S/C21H25N5O2S/c1-13-4-9-16-17(10-13)29-20-18(16)21(28)26(24-23-20)12-25(3)11-14-5-7-15(8-6-14)19(27)22-2/h5-8,13H,4,9-12H2,1-3H3,(H,22,27)/p+1/t13-/m0/s1
InChIKeyBCPSOZPPINYZBI-ZDUSSCGKSA-O
XLogP1.01
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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
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
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
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
2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(2-phenylethyl)acetamide
CID 1194043
2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 7453876
(7S)-7-methyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1193790
ethyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetate
CID 733185
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
CID 2793199
(7R)-3-[(3-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 733656

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1ccc(C[NH+](C)Cn2nnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1.
What is the InChIKey of 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?
The InChIKey is BCPSOZPPINYZBI-ZDUSSCGKSA-O. The full InChI is InChI=1S/C21H25N5O2S/c1-13-4-9-16-17(10-13)29-20-18(16)21(28)26(24-23-20)12-25(3)11-14-5-7-15(8-6-14)19(27)22-2/h5-8,13H,4,9-12H2,1-3H3,(H,22,27)/p+1/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 412.54 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 9323851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).