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

C18H17N7O3S2 — CID 2918375

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

ethyl 2-[5-[[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate (PubChem CID 2918375) has the molecular formula C18H17N7O3S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is ethyl 2-[5-[[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate
• PubChem CID: 2918375
• Molecular Formula: C18H17N7O3S2
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.08
• IUPAC Name: ethyl 2-[5-[[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate
• SMILES: CCOC(=O)Cc1nnc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)s1
• InChI: InChI=1S/C18H17N7O3S2/c1-3-28-14(27)8-13-21-24-18(30-13)19-12(26)9-29-17-20-16-15(22-23-17)10-6-4-5-7-11(10)25(16)2/h4-7H,3,8-9H2,1-2H3,(H,19,24,26)
• InChIKey: UGUDLUQXKLGZRU-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 124.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?

The IUPAC name of ethyl 2-[5-[[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate (CID 2918375) is ethyl 2-[5-[[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate.

What is the SMILES notation for ethyl 2-[5-[[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?

The canonical SMILES for ethyl 2-[5-[[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate is CCOC(=O)Cc1nnc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)s1.

What is the InChIKey of ethyl 2-[5-[[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?

The InChIKey is UGUDLUQXKLGZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O3S2/c1-3-28-14(27)8-13-21-24-18(30-13)19-12(26)9-29-17-20-16-15(22-23-17)10-6-4-5-7-11(10)25(16)2/h4-7H,3,8-9H2,1-2H3,(H,19,24,26).

What are the key properties of ethyl 2-[5-[[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate?

ethyl 2-[5-[[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate has a molecular weight of 443.51 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate is sourced from PubChem (CID 2918375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).