5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde;2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile

C74H74N8O11S2 — CID 160830062

About 5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde;2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile

5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde;2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile (PubChem CID 160830062) has the molecular formula C74H74N8O11S2 and a molecular weight of 1315.59 g/mol. Its IUPAC name is 5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde;2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile.

Molecular Properties

• Compound Name: 5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde;2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile
• PubChem CID: 160830062
• Molecular Formula: C74H74N8O11S2
• Molecular Weight: 1315.59 g/mol
• Exact Mass: 1314.49
• IUPAC Name: 5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde;2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile
• SMILES: CC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1ccccc1.O=Cc1ccc(/C=C/c2ccc(N(CCO)CCO)cc2OCCCCO)s1.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCO)CCO)cc3OCCCCO)s2)C(C)(c2ccccc2)OC1=C(C#N)C#N
• InChI: InChI=1S/C37H36N4O5S.C21H27NO5S.C16H11N3O/c1-37(29-8-4-3-5-9-29)33(35(40-2)36(46-37)28(25-38)26-39)17-16-32-15-14-31(47-32)13-11-27-10-12-30(41(18-21-43)19-22-44)24-34(27)45-23-7-6-20-42;23-11-1-2-14-27-21-15-18(22(9-12-24)10-13-25)5-3-17(21)4-6-19-7-8-20(16-26)28-19;1-11-14(10-19)15(12(8-17)9-18)20-16(11,2)13-6-4-3-5-7-13/h3-5,8-17,24,42-44H,6-7,18-23H2,1H3;3-8,15-16,23-25H,1-2,9-14H2;3-7H,1-2H3/b13-11+,17-16+;6-4+
• InChIKey: SGRJSMQXDHHBMR-GLEBBZAPSA-N
• XLogP: 12.04
• TPSA: 305.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1315.59
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde;2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile?

The IUPAC name of 5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde;2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile (CID 160830062) is 5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde;2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile.

What is the SMILES notation for 5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde;2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile?

The canonical SMILES for 5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde;2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile is CC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1ccccc1.O=Cc1ccc(/C=C/c2ccc(N(CCO)CCO)cc2OCCCCO)s1.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCO)CCO)cc3OCCCCO)s2)C(C)(c2ccccc2)OC1=C(C#N)C#N.

What is the InChIKey of 5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde;2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile?

The InChIKey is SGRJSMQXDHHBMR-GLEBBZAPSA-N. The full InChI is InChI=1S/C37H36N4O5S.C21H27NO5S.C16H11N3O/c1-37(29-8-4-3-5-9-29)33(35(40-2)36(46-37)28(25-38)26-39)17-16-32-15-14-31(47-32)13-11-27-10-12-30(41(18-21-43)19-22-44)24-34(27)45-23-7-6-20-42;23-11-1-2-14-27-21-15-18(22(9-12-24)10-13-25)5-3-17(21)4-6-19-7-8-20(16-26)28-19;1-11-14(10-19)15(12(8-17)9-18)20-16(11,2)13-6-4-3-5-7-13/h3-5,8-17,24,42-44H,6-7,18-23H2,1H3;3-8,15-16,23-25H,1-2,9-14H2;3-7H,1-2H3/b13-11+,17-16+;6-4+;.

What are the key properties of 5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde;2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile?

5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde;2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile has a molecular weight of 1315.59 g/mol, XLogP of 12.04, 29 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde;2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile is sourced from PubChem (CID 160830062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).