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

C21H22N4O4S — CID 16800491

IUPACethyl 3-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCC(C)C4)c1
InChIInChI=1S/C21H22N4O4S/c1-3-29-21(28)13-5-4-6-14(10-13)22-17(26)11-25-20(27)18-15-8-7-12(2)9-16(15)30-19(18)23-24-25/h4-6,10,12H,3,7-9,11H2,1-2H3,(H,22,26)
InChIKeyUWBXLNCGDWTCME-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.79
Rot. Bonds5

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

ethyl 3-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate (PubChem CID 16800491) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is ethyl 3-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate
PubChem CID16800491
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Nameethyl 3-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCC(C)C4)c1
InChIInChI=1S/C21H22N4O4S/c1-3-29-21(28)13-5-4-6-14(10-13)22-17(26)11-25-20(27)18-15-8-7-12(2)9-16(15)30-19(18)23-24-25/h4-6,10,12H,3,7-9,11H2,1-2H3,(H,22,26)
InChIKeyUWBXLNCGDWTCME-UHFFFAOYSA-N
XLogP2.79
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(3-methylphenyl)acetamide
CID 2793203
2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1194024
ethyl 2-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate
CID 16957659
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
N-(3,5-dimethylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1193754
N-(2,3-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1194006
N-(3-chloro-4-fluorophenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1182115
ethyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetate
CID 733185
2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(3-methylphenyl)acetamide
CID 1426321
N-(2,4-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 993079
N-(2,5-dimethylphenyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
CID 4189165
N-[2,6-di(propan-2-yl)phenyl]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1194031

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate (CID 16800491) is ethyl 3-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCC(C)C4)c1.
What is the InChIKey of ethyl 3-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate?
The InChIKey is UWBXLNCGDWTCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-3-29-21(28)13-5-4-6-14(10-13)22-17(26)11-25-20(27)18-15-8-7-12(2)9-16(15)30-19(18)23-24-25/h4-6,10,12H,3,7-9,11H2,1-2H3,(H,22,26).
What are the key properties of ethyl 3-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate?
ethyl 3-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate has a molecular weight of 426.50 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 16800491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).