(Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3,4-diethylthiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile

C24H16N4S3 — CID 153318029

IUPAC(Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3,4-diethylthiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(-c2sc(-c3ccc(/C=C(\C#N)[N+]#[C-])s3)c(CC)c2CC)s1
InChIInChI=1S/C24H16N4S3/c1-5-19-20(6-2)24(22-10-8-18(30-22)12-16(14-26)28-4)31-23(19)21-9-7-17(29-21)11-15(13-25)27-3/h7-12H,5-6H2,1-2H3/b15-11-,16-12+
InChIKeyYKTKOWGBQFTOGD-UKVBVZPVSA-N
MW456.62 g/mol
LogP7.90
Rot. Bonds6

About (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3,4-diethylthiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile

(Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3,4-diethylthiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 153318029) has the molecular formula C24H16N4S3 and a molecular weight of 456.62 g/mol. Its IUPAC name is (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3,4-diethylthiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3,4-diethylthiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
PubChem CID153318029
Molecular FormulaC24H16N4S3
Molecular Weight456.62 g/mol
Exact Mass456.05
IUPAC Name(Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3,4-diethylthiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(-c2sc(-c3ccc(/C=C(\C#N)[N+]#[C-])s3)c(CC)c2CC)s1
InChIInChI=1S/C24H16N4S3/c1-5-19-20(6-2)24(22-10-8-18(30-22)12-16(14-26)28-4)31-23(19)21-9-7-17(29-21)11-15(13-25)27-3/h7-12H,5-6H2,1-2H3/b15-11-,16-12+
InChIKeyYKTKOWGBQFTOGD-UKVBVZPVSA-N
XLogP7.90
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3,4-diethylthiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile with MolForge

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Related Compounds

(Z)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile
CID 123586284
(Z)-3-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-4,8-diethoxythieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 123193407
(E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-6-[2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-5-[5-(2,2-diisocyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 140697466
(Z)-3-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-4-ethylthieno[3,2-b]pyrrol-5-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 166042343
CID 164759526
CID 164759526
(Z)-3-[5-[5-[2-[5-[(E)-2-amino-2-isocyanoethenyl]-4-(3,3,3-trifluoro-2-methylpropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 169051820
CID 164765086
CID 164765086
CID 164759097
CID 164759097
(Z)-3-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-4-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 118082052
CID 164759847
CID 164759847
(Z)-3-[7-benzyl-10-[(E)-2-cyano-2-isocyanoethenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile
CID 140913430
(Z)-3-[5-[5-[5-[4-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 90162948

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3,4-diethylthiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?
The IUPAC name of (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3,4-diethylthiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile (CID 153318029) is (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3,4-diethylthiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3,4-diethylthiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?
The canonical SMILES for (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3,4-diethylthiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1ccc(-c2sc(-c3ccc(/C=C(\C#N)[N+]#[C-])s3)c(CC)c2CC)s1.
What is the InChIKey of (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3,4-diethylthiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?
The InChIKey is YKTKOWGBQFTOGD-UKVBVZPVSA-N. The full InChI is InChI=1S/C24H16N4S3/c1-5-19-20(6-2)24(22-10-8-18(30-22)12-16(14-26)28-4)31-23(19)21-9-7-17(29-21)11-15(13-25)27-3/h7-12H,5-6H2,1-2H3/b15-11-,16-12+.
What are the key properties of (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3,4-diethylthiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?
(Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3,4-diethylthiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 456.62 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3,4-diethylthiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 153318029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).