3-[5-[7-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid

C58H47N3O4S2 — CID 76710131

About 3-[5-[7-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid

3-[5-[7-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 76710131) has the molecular formula C58H47N3O4S2 and a molecular weight of 914.17 g/mol. Its IUPAC name is 3-[5-[7-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[5-[7-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
• PubChem CID: 76710131
• Molecular Formula: C58H47N3O4S2
• Molecular Weight: 914.17 g/mol
• Exact Mass: 913.30
• IUPAC Name: 3-[5-[7-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
• SMILES: CCCCCCc1cc(C=C(C#N)C(=O)O)sc1-c1sc(-c2cc(N(c3ccccc3)c3ccc4ccccc4c3)cc(N(c3ccccc3)c3ccc4ccccc4c3)c2)c2c1OCCO2
• InChI: InChI=1S/C58H47N3O4S2/c1-2-3-4-7-20-43-35-52(36-45(38-59)58(62)63)66-56(43)57-54-53(64-29-30-65-54)55(67-57)44-33-50(60(46-21-8-5-9-22-46)48-27-25-39-16-12-14-18-41(39)31-48)37-51(34-44)61(47-23-10-6-11-24-47)49-28-26-40-17-13-15-19-42(40)32-49/h5-6,8-19,21-28,31-37H,2-4,7,20,29-30H2,1H3,(H,62,63)
• InChIKey: ANOWJCOQFPIDCS-UHFFFAOYSA-N
• XLogP: 16.28
• TPSA: 86.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.17
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-[5-[7-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?

The IUPAC name of 3-[5-[7-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 76710131) is 3-[5-[7-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid.

What is the SMILES notation for 3-[5-[7-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?

The canonical SMILES for 3-[5-[7-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid is CCCCCCc1cc(C=C(C#N)C(=O)O)sc1-c1sc(-c2cc(N(c3ccccc3)c3ccc4ccccc4c3)cc(N(c3ccccc3)c3ccc4ccccc4c3)c2)c2c1OCCO2.

What is the InChIKey of 3-[5-[7-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?

The InChIKey is ANOWJCOQFPIDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H47N3O4S2/c1-2-3-4-7-20-43-35-52(36-45(38-59)58(62)63)66-56(43)57-54-53(64-29-30-65-54)55(67-57)44-33-50(60(46-21-8-5-9-22-46)48-27-25-39-16-12-14-18-41(39)31-48)37-51(34-44)61(47-23-10-6-11-24-47)49-28-26-40-17-13-15-19-42(40)32-49/h5-6,8-19,21-28,31-37H,2-4,7,20,29-30H2,1H3,(H,62,63).

What are the key properties of 3-[5-[7-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?

3-[5-[7-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 914.17 g/mol, XLogP of 16.28, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[7-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 76710131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).