ethyl 2-[[2-cyano-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C27H24N6O6S2 — CID 3571761

About ethyl 2-[[2-cyano-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-cyano-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3571761) has the molecular formula C27H24N6O6S2 and a molecular weight of 592.66 g/mol. Its IUPAC name is ethyl 2-[[2-cyano-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-cyano-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 3571761
• Molecular Formula: C27H24N6O6S2
• Molecular Weight: 592.66 g/mol
• Exact Mass: 592.12
• IUPAC Name: ethyl 2-[[2-cyano-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C#N)=Cc2cc([N+](=O)[O-])ccc2Sc2nnc(-c3ccco3)n2CC)sc(C)c1C
• InChI: InChI=1S/C27H24N6O6S2/c1-5-32-23(20-8-7-11-39-20)30-31-27(32)41-21-10-9-19(33(36)37)13-17(21)12-18(14-28)24(34)29-25-22(26(35)38-6-2)15(3)16(4)40-25/h7-13H,5-6H2,1-4H3,(H,29,34)
• InChIKey: CNNPKOQSDJBHBT-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 166.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-cyano-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-cyano-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 3571761) is ethyl 2-[[2-cyano-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-cyano-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-cyano-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C#N)=Cc2cc([N+](=O)[O-])ccc2Sc2nnc(-c3ccco3)n2CC)sc(C)c1C.

What is the InChIKey of ethyl 2-[[2-cyano-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is CNNPKOQSDJBHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O6S2/c1-5-32-23(20-8-7-11-39-20)30-31-27(32)41-21-10-9-19(33(36)37)13-17(21)12-18(14-28)24(34)29-25-22(26(35)38-6-2)15(3)16(4)40-25/h7-13H,5-6H2,1-4H3,(H,29,34).

What are the key properties of ethyl 2-[[2-cyano-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?

ethyl 2-[[2-cyano-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 592.66 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-cyano-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3571761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).