ethyl 4-cyano-3-methyl-5-[3-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-2-carboxylate

C28H28N6O3S2 — CID 17047648

About ethyl 4-cyano-3-methyl-5-[3-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-[3-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-2-carboxylate (PubChem CID 17047648) has the molecular formula C28H28N6O3S2 and a molecular weight of 560.71 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[3-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-cyano-3-methyl-5-[3-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-2-carboxylate
• PubChem CID: 17047648
• Molecular Formula: C28H28N6O3S2
• Molecular Weight: 560.71 g/mol
• Exact Mass: 560.17
• IUPAC Name: ethyl 4-cyano-3-methyl-5-[3-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-2-carboxylate
• SMILES: C=CCn1c(CNc2cccc3ccccc23)nnc1SCCC(=O)Nc1sc(C(=O)OCC)c(C)c1C#N
• InChI: InChI=1S/C28H28N6O3S2/c1-4-14-34-23(17-30-22-12-8-10-19-9-6-7-11-20(19)22)32-33-28(34)38-15-13-24(35)31-26-21(16-29)18(3)25(39-26)27(36)37-5-2/h4,6-12,30H,1,5,13-15,17H2,2-3H3,(H,31,35)
• InChIKey: AOKVWMUSDBXAAG-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 121.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.71
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[3-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-2-carboxylate?

The IUPAC name of ethyl 4-cyano-3-methyl-5-[3-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-2-carboxylate (CID 17047648) is ethyl 4-cyano-3-methyl-5-[3-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-2-carboxylate.

What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[3-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-2-carboxylate?

The canonical SMILES for ethyl 4-cyano-3-methyl-5-[3-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-2-carboxylate is C=CCn1c(CNc2cccc3ccccc23)nnc1SCCC(=O)Nc1sc(C(=O)OCC)c(C)c1C#N.

What is the InChIKey of ethyl 4-cyano-3-methyl-5-[3-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-2-carboxylate?

The InChIKey is AOKVWMUSDBXAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3S2/c1-4-14-34-23(17-30-22-12-8-10-19-9-6-7-11-20(19)22)32-33-28(34)38-15-13-24(35)31-26-21(16-29)18(3)25(39-26)27(36)37-5-2/h4,6-12,30H,1,5,13-15,17H2,2-3H3,(H,31,35).

What are the key properties of ethyl 4-cyano-3-methyl-5-[3-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-2-carboxylate?

ethyl 4-cyano-3-methyl-5-[3-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-2-carboxylate has a molecular weight of 560.71 g/mol, XLogP of 5.77, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-cyano-3-methyl-5-[3-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 17047648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).