2-cyano-3-[4-[2-[5-[2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-2,6-difluorophenyl]prop-2-enoic acid

C32H32F2N2O2S — CID 76563698

About 2-cyano-3-[4-[2-[5-[2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-2,6-difluorophenyl]prop-2-enoic acid

2-cyano-3-[4-[2-[5-[2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-2,6-difluorophenyl]prop-2-enoic acid (PubChem CID 76563698) has the molecular formula C32H32F2N2O2S and a molecular weight of 546.68 g/mol. Its IUPAC name is 2-cyano-3-[4-[2-[5-[2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-2,6-difluorophenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-cyano-3-[4-[2-[5-[2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-2,6-difluorophenyl]prop-2-enoic acid
• PubChem CID: 76563698
• Molecular Formula: C32H32F2N2O2S
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.22
• IUPAC Name: 2-cyano-3-[4-[2-[5-[2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-2,6-difluorophenyl]prop-2-enoic acid
• SMILES: CCCCN(CCCC)c1ccc(C=Cc2ccc(C=Cc3cc(F)c(C=C(C#N)C(=O)O)c(F)c3)s2)cc1
• InChI: InChI=1S/C32H32F2N2O2S/c1-3-5-17-36(18-6-4-2)26-11-7-23(8-12-26)9-13-27-15-16-28(39-27)14-10-24-19-30(33)29(31(34)20-24)21-25(22-35)32(37)38/h7-16,19-21H,3-6,17-18H2,1-2H3,(H,37,38)
• InChIKey: CTFHAHXPZXWBNZ-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 64.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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 2-cyano-3-[4-[2-[5-[2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-2,6-difluorophenyl]prop-2-enoic acid?

The IUPAC name of 2-cyano-3-[4-[2-[5-[2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-2,6-difluorophenyl]prop-2-enoic acid (CID 76563698) is 2-cyano-3-[4-[2-[5-[2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-2,6-difluorophenyl]prop-2-enoic acid.

What is the SMILES notation for 2-cyano-3-[4-[2-[5-[2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-2,6-difluorophenyl]prop-2-enoic acid?

The canonical SMILES for 2-cyano-3-[4-[2-[5-[2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-2,6-difluorophenyl]prop-2-enoic acid is CCCCN(CCCC)c1ccc(C=Cc2ccc(C=Cc3cc(F)c(C=C(C#N)C(=O)O)c(F)c3)s2)cc1.

What is the InChIKey of 2-cyano-3-[4-[2-[5-[2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-2,6-difluorophenyl]prop-2-enoic acid?

The InChIKey is CTFHAHXPZXWBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N2O2S/c1-3-5-17-36(18-6-4-2)26-11-7-23(8-12-26)9-13-27-15-16-28(39-27)14-10-24-19-30(33)29(31(34)20-24)21-25(22-35)32(37)38/h7-16,19-21H,3-6,17-18H2,1-2H3,(H,37,38).

What are the key properties of 2-cyano-3-[4-[2-[5-[2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-2,6-difluorophenyl]prop-2-enoic acid?

2-cyano-3-[4-[2-[5-[2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-2,6-difluorophenyl]prop-2-enoic acid has a molecular weight of 546.68 g/mol, XLogP of 8.77, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[4-[2-[5-[2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-2,6-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76563698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).