ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate

C18H15N5O4S2 — CID 6491436

About ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 6491436) has the molecular formula C18H15N5O4S2 and a molecular weight of 429.48 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
• PubChem CID: 6491436
• Molecular Formula: C18H15N5O4S2
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.06
• IUPAC Name: ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccccn3)o2)c(C#N)c1C
• InChI: InChI=1S/C18H15N5O4S2/c1-3-26-17(25)14-10(2)11(8-19)16(29-14)21-13(24)9-28-18-23-22-15(27-18)12-6-4-5-7-20-12/h4-7H,3,9H2,1-2H3,(H,21,24)
• InChIKey: QOOKNKHVPMNWAX-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 131.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?

The IUPAC name of ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate (CID 6491436) is ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate.

What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?

The canonical SMILES for ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccccn3)o2)c(C#N)c1C.

What is the InChIKey of ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?

The InChIKey is QOOKNKHVPMNWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4S2/c1-3-26-17(25)14-10(2)11(8-19)16(29-14)21-13(24)9-28-18-23-22-15(27-18)12-6-4-5-7-20-12/h4-7H,3,9H2,1-2H3,(H,21,24).

What are the key properties of ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?

ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 429.48 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 6491436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).