(E)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[4-(2-hexoxy-4-methylphenyl)-N-[4-(2-hexoxy-4-methylphenyl)phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid

C131H136N6O10S3 — CID 159270366

About (E)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[4-(2-hexoxy-4-methylphenyl)-N-[4-(2-hexoxy-4-methylphenyl)phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid

(E)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[4-(2-hexoxy-4-methylphenyl)-N-[4-(2-hexoxy-4-methylphenyl)phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid (PubChem CID 159270366) has the molecular formula C131H136N6O10S3 and a molecular weight of 2050.76 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[4-(2-hexoxy-4-methylphenyl)-N-[4-(2-hexoxy-4-methylphenyl)phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[4-(2-hexoxy-4-methylphenyl)-N-[4-(2-hexoxy-4-methylphenyl)phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
• PubChem CID: 159270366
• Molecular Formula: C131H136N6O10S3
• Molecular Weight: 2050.76 g/mol
• Exact Mass: 2048.95
• IUPAC Name: (E)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[4-(2-hexoxy-4-methylphenyl)-N-[4-(2-hexoxy-4-methylphenyl)phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
• SMILES: Cc1c(-c2ccccc2)c(-c2ccc(/C=C(\C#N)C(=O)O)s2)n2ccccc12.[C-]#[N+]/C(=C\c1ccc(-c2c(-c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c(CC(CC)CCCC)c3cc(-c4ccc(C)cc4C)ccn23)s1)C(=O)O.[C-]#[N+]/C(=C\c1ccc(-c2ccc(N(c3ccc(-c4ccc(C)cc4OCCCCCC)cc3)c3ccc(-c4ccc(C)cc4OCCCCCC)cc3)cc2)s1)C(=O)O
• InChI: InChI=1S/C56H66N2O4S.C52H54N2O4S.C23H16N2O2S/c1-8-12-15-17-32-61-45-25-28-48(52(37-45)62-33-18-16-13-9-2)42-21-23-43(24-22-42)54-49(35-41(11-4)19-14-10-3)51-36-44(47-27-20-39(5)34-40(47)6)30-31-58(51)55(54)53-29-26-46(63-53)38-50(57-7)56(59)60;1-6-8-10-12-32-57-49-34-37(3)14-29-46(49)39-16-22-42(23-17-39)54(44-26-20-41(21-27-44)51-31-28-45(59-51)36-48(53-5)52(55)56)43-24-18-40(19-25-43)47-30-15-38(4)35-50(47)58-33-13-11-9-7-2;1-15-19-9-5-6-12-25(19)22(21(15)16-7-3-2-4-8-16)20-11-10-18(28-20)13-17(14-24)23(26)27/h20-31,34,36-38,41H,8-19,32-33,35H2,1-6H3,(H,59,60);14-31,34-36H,6-13,32-33H2,1-4H3,(H,55,56);2-13H,1H3,(H,26,27)/b50-38-;48-36-;17-13+
• InChIKey: KXQDOHLIZSKNPB-SLIHBHLPSA-N
• XLogP: 37.04
• TPSA: 193.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 48
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2050.76
LogP ≤ 5	37.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 (E)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[4-(2-hexoxy-4-methylphenyl)-N-[4-(2-hexoxy-4-methylphenyl)phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?

The IUPAC name of (E)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[4-(2-hexoxy-4-methylphenyl)-N-[4-(2-hexoxy-4-methylphenyl)phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid (CID 159270366) is (E)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[4-(2-hexoxy-4-methylphenyl)-N-[4-(2-hexoxy-4-methylphenyl)phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid.

What is the SMILES notation for (E)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[4-(2-hexoxy-4-methylphenyl)-N-[4-(2-hexoxy-4-methylphenyl)phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?

The canonical SMILES for (E)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[4-(2-hexoxy-4-methylphenyl)-N-[4-(2-hexoxy-4-methylphenyl)phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid is Cc1c(-c2ccccc2)c(-c2ccc(/C=C(\C#N)C(=O)O)s2)n2ccccc12.[C-]#[N+]/C(=C\c1ccc(-c2c(-c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c(CC(CC)CCCC)c3cc(-c4ccc(C)cc4C)ccn23)s1)C(=O)O.[C-]#[N+]/C(=C\c1ccc(-c2ccc(N(c3ccc(-c4ccc(C)cc4OCCCCCC)cc3)c3ccc(-c4ccc(C)cc4OCCCCCC)cc3)cc2)s1)C(=O)O.

What is the InChIKey of (E)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[4-(2-hexoxy-4-methylphenyl)-N-[4-(2-hexoxy-4-methylphenyl)phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?

The InChIKey is KXQDOHLIZSKNPB-SLIHBHLPSA-N. The full InChI is InChI=1S/C56H66N2O4S.C52H54N2O4S.C23H16N2O2S/c1-8-12-15-17-32-61-45-25-28-48(52(37-45)62-33-18-16-13-9-2)42-21-23-43(24-22-42)54-49(35-41(11-4)19-14-10-3)51-36-44(47-27-20-39(5)34-40(47)6)30-31-58(51)55(54)53-29-26-46(63-53)38-50(57-7)56(59)60;1-6-8-10-12-32-57-49-34-37(3)14-29-46(49)39-16-22-42(23-17-39)54(44-26-20-41(21-27-44)51-31-28-45(59-51)36-48(53-5)52(55)56)43-24-18-40(19-25-43)47-30-15-38(4)35-50(47)58-33-13-11-9-7-2;1-15-19-9-5-6-12-25(19)22(21(15)16-7-3-2-4-8-16)20-11-10-18(28-20)13-17(14-24)23(26)27/h20-31,34,36-38,41H,8-19,32-33,35H2,1-6H3,(H,59,60);14-31,34-36H,6-13,32-33H2,1-4H3,(H,55,56);2-13H,1H3,(H,26,27)/b50-38-;48-36-;17-13+.

What are the key properties of (E)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[4-(2-hexoxy-4-methylphenyl)-N-[4-(2-hexoxy-4-methylphenyl)phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?

(E)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[4-(2-hexoxy-4-methylphenyl)-N-[4-(2-hexoxy-4-methylphenyl)phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid has a molecular weight of 2050.76 g/mol, XLogP of 37.04, 48 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid;(Z)-3-[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-[4-(2-hexoxy-4-methylphenyl)-N-[4-(2-hexoxy-4-methylphenyl)phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 159270366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).