2-[(E)-3-[5-[6-[5-(2,2-dicyanoethenyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile

C31H19N5O2S — CID 164563387

IUPAC2-[(E)-3-[5-[6-[5-(2,2-dicyanoethenyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
SMILESCCCn1c2cc(-c3ccc(C=C(C#N)C#N)o3)ccc2c2sc(-c3ccc(/C=C/C=C(C#N)C#N)o3)cc21
InChIInChI=1S/C31H19N5O2S/c1-2-12-36-26-14-22(28-10-8-24(38-28)13-21(18-34)19-35)6-9-25(26)31-27(36)15-30(39-31)29-11-7-23(37-29)5-3-4-20(16-32)17-33/h3-11,13-15H,2,12H2,1H3/b5-3+
InChIKeyNUNAZYHJAPQPEK-HWKANZROSA-N
MW525.59 g/mol
LogP8.20
Rot. Bonds7

About 2-[(E)-3-[5-[6-[5-(2,2-dicyanoethenyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile

2-[(E)-3-[5-[6-[5-(2,2-dicyanoethenyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile (PubChem CID 164563387) has the molecular formula C31H19N5O2S and a molecular weight of 525.59 g/mol. Its IUPAC name is 2-[(E)-3-[5-[6-[5-(2,2-dicyanoethenyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-[5-[6-[5-(2,2-dicyanoethenyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
PubChem CID164563387
Molecular FormulaC31H19N5O2S
Molecular Weight525.59 g/mol
Exact Mass525.13
IUPAC Name2-[(E)-3-[5-[6-[5-(2,2-dicyanoethenyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
SMILESCCCn1c2cc(-c3ccc(C=C(C#N)C#N)o3)ccc2c2sc(-c3ccc(/C=C/C=C(C#N)C#N)o3)cc21
InChIInChI=1S/C31H19N5O2S/c1-2-12-36-26-14-22(28-10-8-24(38-28)13-21(18-34)19-35)6-9-25(26)31-27(36)15-30(39-31)29-11-7-23(37-29)5-3-4-20(16-32)17-33/h3-11,13-15H,2,12H2,1H3/b5-3+
InChIKeyNUNAZYHJAPQPEK-HWKANZROSA-N
XLogP8.20
TPSA126.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E)-2-methyl-5-[5-[6-[5-(2-methylprop-1-enyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]penta-2,4-dienenitrile
CID 167153897
2-[(E)-3-[4-butan-2-yl-6-[5-(2,2-dicyanoethenyl)furan-2-yl]furo[3,2-b]indol-2-yl]prop-2-enylidene]propanedinitrile
CID 167153889
2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3,4-dimethoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
CID 130182106
2-[(E)-3-[5-[5-[5-(2,2-dicyanoethenyl)furan-2-yl]-1-phenylpyrrol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
CID 137390612
2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]furan-2-yl]-3-ethyl-4-methoxythiophen-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile
CID 166701230
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800300
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate
CID 51057512
2-[[16-(2,2-dicyanoethenyl)-3,13-dipropyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]propanedinitrile
CID 132594893
2-[(E)-3-[5-[5-[5-[(1E,3Z)-4-cyanopenta-1,3-dienyl]thiophen-2-yl]-1-propylpyrrol-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile
CID 163607986
2-[[5-[7-[5-[(1E,3Z)-4-cyano-5-(methylideneamino)penta-1,3-dienyl]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]furan-2-yl]methylidene]propanedinitrile
CID 137390436
2-[[5-(1-methylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile
CID 129307548
5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile
CID 122502641

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[5-[6-[5-(2,2-dicyanoethenyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-[5-[6-[5-(2,2-dicyanoethenyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile (CID 164563387) is 2-[(E)-3-[5-[6-[5-(2,2-dicyanoethenyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-[5-[6-[5-(2,2-dicyanoethenyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-[5-[6-[5-(2,2-dicyanoethenyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile is CCCn1c2cc(-c3ccc(C=C(C#N)C#N)o3)ccc2c2sc(-c3ccc(/C=C/C=C(C#N)C#N)o3)cc21.
What is the InChIKey of 2-[(E)-3-[5-[6-[5-(2,2-dicyanoethenyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
The InChIKey is NUNAZYHJAPQPEK-HWKANZROSA-N. The full InChI is InChI=1S/C31H19N5O2S/c1-2-12-36-26-14-22(28-10-8-24(38-28)13-21(18-34)19-35)6-9-25(26)31-27(36)15-30(39-31)29-11-7-23(37-29)5-3-4-20(16-32)17-33/h3-11,13-15H,2,12H2,1H3/b5-3+.
What are the key properties of 2-[(E)-3-[5-[6-[5-(2,2-dicyanoethenyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile?
2-[(E)-3-[5-[6-[5-(2,2-dicyanoethenyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile has a molecular weight of 525.59 g/mol, XLogP of 8.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[5-[6-[5-(2,2-dicyanoethenyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 164563387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).