ethyl (E)-2-cyano-3-[5-[5-[5-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate

C40H50N2O4S3 — CID 123211704

About ethyl (E)-2-cyano-3-[5-[5-[5-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate

ethyl (E)-2-cyano-3-[5-[5-[5-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate (PubChem CID 123211704) has the molecular formula C40H50N2O4S3 and a molecular weight of 719.05 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[5-[5-[5-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-2-cyano-3-[5-[5-[5-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate
• PubChem CID: 123211704
• Molecular Formula: C40H50N2O4S3
• Molecular Weight: 719.05 g/mol
• Exact Mass: 718.29
• IUPAC Name: ethyl (E)-2-cyano-3-[5-[5-[5-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate
• SMILES: [C-]#[N+]/C(=C\c1cc(CCCCCCCC)c(-c2ccc(-c3sc(/C=C(\C#N)C(=O)OCC)cc3CCCCCCCC)s2)s1)C(=O)OCC
• InChI: InChI=1S/C40H50N2O4S3/c1-6-10-12-14-16-18-20-29-24-32(26-31(28-41)39(43)45-8-3)47-37(29)35-22-23-36(49-35)38-30(21-19-17-15-13-11-7-2)25-33(48-38)27-34(42-5)40(44)46-9-4/h22-27H,6-21H2,1-4H3/b31-26+,34-27-
• InChIKey: CMEFIJLMSCBRLA-AKUZGHKNSA-N
• XLogP: 12.30
• TPSA: 80.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.05
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[5-[5-[5-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate?

The IUPAC name of ethyl (E)-2-cyano-3-[5-[5-[5-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate (CID 123211704) is ethyl (E)-2-cyano-3-[5-[5-[5-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-2-cyano-3-[5-[5-[5-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate?

The canonical SMILES for ethyl (E)-2-cyano-3-[5-[5-[5-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate is [C-]#[N+]/C(=C\c1cc(CCCCCCCC)c(-c2ccc(-c3sc(/C=C(\C#N)C(=O)OCC)cc3CCCCCCCC)s2)s1)C(=O)OCC.

What is the InChIKey of ethyl (E)-2-cyano-3-[5-[5-[5-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate?

The InChIKey is CMEFIJLMSCBRLA-AKUZGHKNSA-N. The full InChI is InChI=1S/C40H50N2O4S3/c1-6-10-12-14-16-18-20-29-24-32(26-31(28-41)39(43)45-8-3)47-37(29)35-22-23-36(49-35)38-30(21-19-17-15-13-11-7-2)25-33(48-38)27-34(42-5)40(44)46-9-4/h22-27H,6-21H2,1-4H3/b31-26+,34-27-.

What are the key properties of ethyl (E)-2-cyano-3-[5-[5-[5-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate?

ethyl (E)-2-cyano-3-[5-[5-[5-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate has a molecular weight of 719.05 g/mol, XLogP of 12.30, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-2-cyano-3-[5-[5-[5-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate is sourced from PubChem (CID 123211704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).