(2E)-2-(1-cyanoethylidene)-4-[(E)-2-[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-3-carbonitrile

C34H29N3O2S — CID 130310500

IUPAC(2E)-2-(1-cyanoethylidene)-4-[(E)-2-[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-3-carbonitrile
SMILESCOc1ccc(-c2c(C)c3ccccn3c2/C=C/c2ccc(/C=C/C3=C(C#N)/C(=C(/C)C#N)OC3(C)C)s2)cc1
InChIInChI=1S/C34H29N3O2S/c1-22(20-35)33-28(21-36)29(34(3,4)39-33)17-15-26-13-14-27(40-26)16-18-31-32(24-9-11-25(38-5)12-10-24)23(2)30-8-6-7-19-37(30)31/h6-19H,1-5H3/b17-15+,18-16+,33-22+
InChIKeyIINMDOFFIRASMV-ORAJCSIZSA-N
MW543.69 g/mol
LogP8.59
Rot. Bonds6

About (2E)-2-(1-cyanoethylidene)-4-[(E)-2-[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-3-carbonitrile

(2E)-2-(1-cyanoethylidene)-4-[(E)-2-[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-3-carbonitrile (PubChem CID 130310500) has the molecular formula C34H29N3O2S and a molecular weight of 543.69 g/mol. Its IUPAC name is (2E)-2-(1-cyanoethylidene)-4-[(E)-2-[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-3-carbonitrile.

Molecular Properties

Compound Name(2E)-2-(1-cyanoethylidene)-4-[(E)-2-[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-3-carbonitrile
PubChem CID130310500
Molecular FormulaC34H29N3O2S
Molecular Weight543.69 g/mol
Exact Mass543.20
IUPAC Name(2E)-2-(1-cyanoethylidene)-4-[(E)-2-[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-3-carbonitrile
SMILESCOc1ccc(-c2c(C)c3ccccn3c2/C=C/c2ccc(/C=C/C3=C(C#N)/C(=C(/C)C#N)OC3(C)C)s2)cc1
InChIInChI=1S/C34H29N3O2S/c1-22(20-35)33-28(21-36)29(34(3,4)39-33)17-15-26-13-14-27(40-26)16-18-31-32(24-9-11-25(38-5)12-10-24)23(2)30-8-6-7-19-37(30)31/h6-19H,1-5H3/b17-15+,18-16+,33-22+
InChIKeyIINMDOFFIRASMV-ORAJCSIZSA-N
XLogP8.59
TPSA70.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-cyanoethylidene)-4-[(E)-2-[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-3-carbonitrile?
The IUPAC name of (2E)-2-(1-cyanoethylidene)-4-[(E)-2-[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-3-carbonitrile (CID 130310500) is (2E)-2-(1-cyanoethylidene)-4-[(E)-2-[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-3-carbonitrile.
What is the SMILES notation for (2E)-2-(1-cyanoethylidene)-4-[(E)-2-[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-3-carbonitrile?
The canonical SMILES for (2E)-2-(1-cyanoethylidene)-4-[(E)-2-[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-3-carbonitrile is COc1ccc(-c2c(C)c3ccccn3c2/C=C/c2ccc(/C=C/C3=C(C#N)/C(=C(/C)C#N)OC3(C)C)s2)cc1.
What is the InChIKey of (2E)-2-(1-cyanoethylidene)-4-[(E)-2-[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-3-carbonitrile?
The InChIKey is IINMDOFFIRASMV-ORAJCSIZSA-N. The full InChI is InChI=1S/C34H29N3O2S/c1-22(20-35)33-28(21-36)29(34(3,4)39-33)17-15-26-13-14-27(40-26)16-18-31-32(24-9-11-25(38-5)12-10-24)23(2)30-8-6-7-19-37(30)31/h6-19H,1-5H3/b17-15+,18-16+,33-22+.
What are the key properties of (2E)-2-(1-cyanoethylidene)-4-[(E)-2-[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-3-carbonitrile?
(2E)-2-(1-cyanoethylidene)-4-[(E)-2-[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-3-carbonitrile has a molecular weight of 543.69 g/mol, XLogP of 8.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-cyanoethylidene)-4-[(E)-2-[5-[(E)-2-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-3-carbonitrile is sourced from PubChem (CID 130310500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).