[4-[2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate

C23H22N4O5S2 — CID 171331955

About [4-[2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate

[4-[2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate (PubChem CID 171331955) has the molecular formula C23H22N4O5S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is [4-[2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [4-[2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
• PubChem CID: 171331955
• Molecular Formula: C23H22N4O5S2
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.10
• IUPAC Name: [4-[2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
• SMILES: CCOc1cc(C=C(C#N)C(=O)Nc2nc(SCC(C)C)ns2)ccc1OC(=O)c1ccco1
• InChI: InChI=1S/C23H22N4O5S2/c1-4-30-19-11-15(7-8-17(19)32-21(29)18-6-5-9-31-18)10-16(12-24)20(28)25-22-26-23(27-34-22)33-13-14(2)3/h5-11,14H,4,13H2,1-3H3,(H,25,26,27,28)
• InChIKey: CTXWGKIAFMUXQD-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 127.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate?

The IUPAC name of [4-[2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate (CID 171331955) is [4-[2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate.

What is the SMILES notation for [4-[2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate?

The canonical SMILES for [4-[2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate is CCOc1cc(C=C(C#N)C(=O)Nc2nc(SCC(C)C)ns2)ccc1OC(=O)c1ccco1.

What is the InChIKey of [4-[2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate?

The InChIKey is CTXWGKIAFMUXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S2/c1-4-30-19-11-15(7-8-17(19)32-21(29)18-6-5-9-31-18)10-16(12-24)20(28)25-22-26-23(27-34-22)33-13-14(2)3/h5-11,14H,4,13H2,1-3H3,(H,25,26,27,28).

What are the key properties of [4-[2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate?

[4-[2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate has a molecular weight of 498.59 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 171331955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).