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

C20H20N4O4S — CID 1194070

IUPACethyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C20H20N4O4S/c1-2-28-20(27)12-7-9-13(10-8-12)21-16(25)11-24-19(26)17-14-5-3-4-6-15(14)29-18(17)22-23-24/h7-10H,2-6,11H2,1H3,(H,21,25)
InChIKeySGUJXZCEHABEQZ-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.55
Rot. Bonds5

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

ethyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate (PubChem CID 1194070) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate
PubChem CID1194070
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Nameethyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C20H20N4O4S/c1-2-28-20(27)12-7-9-13(10-8-12)21-16(25)11-24-19(26)17-14-5-3-4-6-15(14)29-18(17)22-23-24/h7-10H,2-6,11H2,1H3,(H,21,25)
InChIKeySGUJXZCEHABEQZ-UHFFFAOYSA-N
XLogP2.55
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 27400256
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(4-phenylmethoxyphenyl)acetamide
CID 1434644
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
ethyl 2-(3-oxo-8-thia-4,5,6-triazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-4-yl)acetate
CID 57341693
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
butyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 18275977
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
CID 28527423
2-[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl]-N-(4-methylphenyl)acetamide
CID 6958957
2-(12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,5,6-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-(4-methylphenyl)acetamide
CID 11838419
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 7453878
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
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetate
CID 4105727

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate (CID 1194070) is ethyl 4-[[2-(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 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of ethyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate?
The InChIKey is SGUJXZCEHABEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-2-28-20(27)12-7-9-13(10-8-12)21-16(25)11-24-19(26)17-14-5-3-4-6-15(14)29-18(17)22-23-24/h7-10H,2-6,11H2,1H3,(H,21,25).
What are the key properties of ethyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate has a molecular weight of 412.47 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 1194070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).