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

C22H23N7O4S2 — CID 28701389

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

ethyl 4-cyano-5-[[2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 28701389) has the molecular formula C22H23N7O4S2 and a molecular weight of 513.61 g/mol. Its IUPAC name is ethyl 4-cyano-5-[[2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-cyano-5-[[2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
• PubChem CID: 28701389
• Molecular Formula: C22H23N7O4S2
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.13
• IUPAC Name: ethyl 4-cyano-5-[[2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(N/N=C\c3ccc(OCC)cc3)n2)c(C#N)c1C
• InChI: InChI=1S/C22H23N7O4S2/c1-4-32-15-8-6-14(7-9-15)11-24-27-21-26-22(29-28-21)34-12-17(30)25-19-16(10-23)13(3)18(35-19)20(31)33-5-2/h6-9,11H,4-5,12H2,1-3H3,(H,25,30)(H2,26,27,28,29)/b24-11-
• InChIKey: VDQBTACEJGAEIF-MYKKPKGFSA-N
• XLogP: 3.80
• TPSA: 154.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of ethyl 4-cyano-5-[[2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate (CID 28701389) is ethyl 4-cyano-5-[[2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate.

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

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

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

The InChIKey is VDQBTACEJGAEIF-MYKKPKGFSA-N. The full InChI is InChI=1S/C22H23N7O4S2/c1-4-32-15-8-6-14(7-9-15)11-24-27-21-26-22(29-28-21)34-12-17(30)25-19-16(10-23)13(3)18(35-19)20(31)33-5-2/h6-9,11H,4-5,12H2,1-3H3,(H,25,30)(H2,26,27,28,29)/b24-11-.

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

ethyl 4-cyano-5-[[2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 513.61 g/mol, XLogP of 3.80, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-cyano-5-[[2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 28701389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).