ethyl 2-[5-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate

C17H15N7O3S2 — CID 6408753

IUPACethyl 2-[5-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)s1
InChIInChI=1S/C17H15N7O3S2/c1-2-27-13(26)7-12-21-24-17(29-12)19-11(25)8-28-16-20-15-14(22-23-16)9-5-3-4-6-10(9)18-15/h3-6H,2,7-8H2,1H3,(H,18,20,23)(H,19,24,25)
InChIKeyRNBRIPDSZXPQID-UHFFFAOYSA-N
MW429.49 g/mol
LogP2.19
Rot. Bonds7

About ethyl 2-[5-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate

ethyl 2-[5-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate (PubChem CID 6408753) has the molecular formula C17H15N7O3S2 and a molecular weight of 429.49 g/mol. Its IUPAC name is ethyl 2-[5-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate
PubChem CID6408753
Molecular FormulaC17H15N7O3S2
Molecular Weight429.49 g/mol
Exact Mass429.07
IUPAC Nameethyl 2-[5-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)s1
InChIInChI=1S/C17H15N7O3S2/c1-2-27-13(26)7-12-21-24-17(29-12)19-11(25)8-28-16-20-15-14(22-23-16)9-5-3-4-6-10(9)18-15/h3-6H,2,7-8H2,1H3,(H,18,20,23)(H,19,24,25)
InChIKeyRNBRIPDSZXPQID-UHFFFAOYSA-N
XLogP2.19
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[5-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate with MolForge

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Related Compounds

3-butylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole
CID 5752181
ethyl 2-({2-[(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
CID 3238672
Ethyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 6401440
3-((2-methylallyl)thio)-5H-[1,2,4]triazino[5,6-b]indole
CID 5731061
3-(isobutylthio)-5H-[1,2,4]triazino[5,6-b]indole
CID 6401209
N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 146430218
(2H-[1,2,4]Triazino[5,6-b]indol-3-ylsulfanyl)-acetic acid
CID 5404907
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetamide
CID 650356
N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]butanamide
CID 2893260
2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 2893833
ethyl [5-({[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl}amino)-1,3,4-thiadiazol-2-yl]acetate
CID 2918375
ethyl [5-({2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]butanoyl}amino)-1,3,4-thiadiazol-2-yl]acetate
CID 2963030

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate (CID 6408753) is ethyl 2-[5-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate is CCOC(=O)Cc1nnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)s1.
What is the InChIKey of ethyl 2-[5-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?
The InChIKey is RNBRIPDSZXPQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O3S2/c1-2-27-13(26)7-12-21-24-17(29-12)19-11(25)8-28-16-20-15-14(22-23-16)9-5-3-4-6-10(9)18-15/h3-6H,2,7-8H2,1H3,(H,18,20,23)(H,19,24,25).
What are the key properties of ethyl 2-[5-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?
ethyl 2-[5-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate has a molecular weight of 429.49 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate is sourced from PubChem (CID 6408753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).