ethyl 5-[[2-[[5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate

C20H18ClN7O3S2 — CID 28698045

About ethyl 5-[[2-[[5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate

ethyl 5-[[2-[[5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 28698045) has the molecular formula C20H18ClN7O3S2 and a molecular weight of 504.00 g/mol. Its IUPAC name is ethyl 5-[[2-[[5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[2-[[5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
• PubChem CID: 28698045
• Molecular Formula: C20H18ClN7O3S2
• Molecular Weight: 504.00 g/mol
• Exact Mass: 503.06
• IUPAC Name: ethyl 5-[[2-[[5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(N/N=C\c3ccc(Cl)cc3)n2)c(C#N)c1C
• InChI: InChI=1S/C20H18ClN7O3S2/c1-3-31-18(30)16-11(2)14(8-22)17(33-16)24-15(29)10-32-20-25-19(27-28-20)26-23-9-12-4-6-13(21)7-5-12/h4-7,9H,3,10H2,1-2H3,(H,24,29)(H2,25,26,27,28)/b23-9-
• InChIKey: XFPNGXZPPHSEQC-AQHIEDMUSA-N
• XLogP: 4.05
• TPSA: 145.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.00
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[[5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?

The IUPAC name of ethyl 5-[[2-[[5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (CID 28698045) is ethyl 5-[[2-[[5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.

What is the SMILES notation for ethyl 5-[[2-[[5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?

The canonical SMILES for ethyl 5-[[2-[[5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(N/N=C\c3ccc(Cl)cc3)n2)c(C#N)c1C.

What is the InChIKey of ethyl 5-[[2-[[5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?

The InChIKey is XFPNGXZPPHSEQC-AQHIEDMUSA-N. The full InChI is InChI=1S/C20H18ClN7O3S2/c1-3-31-18(30)16-11(2)14(8-22)17(33-16)24-15(29)10-32-20-25-19(27-28-20)26-23-9-12-4-6-13(21)7-5-12/h4-7,9H,3,10H2,1-2H3,(H,24,29)(H2,25,26,27,28)/b23-9-.

What are the key properties of ethyl 5-[[2-[[5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?

ethyl 5-[[2-[[5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 504.00 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[2-[[5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 28698045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).