(E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid

C47H22F17N3O5S4 — CID 129156546

About (E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid

(E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 129156546) has the molecular formula C47H22F17N3O5S4 and a molecular weight of 1159.94 g/mol. Its IUPAC name is (E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid
• PubChem CID: 129156546
• Molecular Formula: C47H22F17N3O5S4
• Molecular Weight: 1159.94 g/mol
• Exact Mass: 1159.02
• IUPAC Name: (E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid
• SMILES: N#C/C(=C\c1cc2sc(-c3ccc(N(c4ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4)c4ccc(-c5cc6sc(/C=C(\C#N)C(=O)O)cc6s5)cc4)cc3)cc2s1)C(=O)O
• InChI: InChI=1S/C47H22F17N3O5S4/c48-40(49,41(50,51)42(52,53)43(54,55)44(56,57)45(58,59)46(60,61)47(62,63)64)21-72-29-11-9-28(10-12-29)67(26-5-1-22(2-6-26)32-17-36-34(75-32)15-30(73-36)13-24(19-65)38(68)69)27-7-3-23(4-8-27)33-18-37-35(76-33)16-31(74-37)14-25(20-66)39(70)71/h1-18H,21H2,(H,68,69)(H,70,71)/b24-13+,25-14+
• InChIKey: JVZKBXFYTCHGFH-GUJRAXHGSA-N
• XLogP: 16.41
• TPSA: 134.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1159.94
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	2
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid?

The IUPAC name of (E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 129156546) is (E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid.

What is the SMILES notation for (E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid?

The canonical SMILES for (E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid is N#C/C(=C\c1cc2sc(-c3ccc(N(c4ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4)c4ccc(-c5cc6sc(/C=C(\C#N)C(=O)O)cc6s5)cc4)cc3)cc2s1)C(=O)O.

What is the InChIKey of (E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid?

The InChIKey is JVZKBXFYTCHGFH-GUJRAXHGSA-N. The full InChI is InChI=1S/C47H22F17N3O5S4/c48-40(49,41(50,51)42(52,53)43(54,55)44(56,57)45(58,59)46(60,61)47(62,63)64)21-72-29-11-9-28(10-12-29)67(26-5-1-22(2-6-26)32-17-36-34(75-32)15-30(73-36)13-24(19-65)38(68)69)27-7-3-23(4-8-27)33-18-37-35(76-33)16-31(74-37)14-25(20-66)39(70)71/h1-18H,21H2,(H,68,69)(H,70,71)/b24-13+,25-14+.

What are the key properties of (E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid?

(E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 1159.94 g/mol, XLogP of 16.41, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[4-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 129156546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).