(Z)-2-[4-[(Z)-1-cyano-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]phenyl]-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enenitrile

C24H16N2O4S2 — CID 102018707

IUPAC(Z)-2-[4-[(Z)-1-cyano-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]phenyl]-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1scc2c1OCCO2)c1ccc(/C(C#N)=C/c2scc3c2OCCO3)cc1
InChIInChI=1S/C24H16N2O4S2/c25-11-17(9-21-23-19(13-31-21)27-5-7-29-23)15-1-2-16(4-3-15)18(12-26)10-22-24-20(14-32-22)28-6-8-30-24/h1-4,9-10,13-14H,5-8H2/b17-9+,18-10+
InChIKeyCENKXIPWMZRGCG-BEQMOXJMSA-N
MW460.54 g/mol
LogP5.48
Rot. Bonds4

About (Z)-2-[4-[(Z)-1-cyano-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]phenyl]-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enenitrile

(Z)-2-[4-[(Z)-1-cyano-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]phenyl]-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enenitrile (PubChem CID 102018707) has the molecular formula C24H16N2O4S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is (Z)-2-[4-[(Z)-1-cyano-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]phenyl]-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-[(Z)-1-cyano-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]phenyl]-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enenitrile
PubChem CID102018707
Molecular FormulaC24H16N2O4S2
Molecular Weight460.54 g/mol
Exact Mass460.06
IUPAC Name(Z)-2-[4-[(Z)-1-cyano-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]phenyl]-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1scc2c1OCCO2)c1ccc(/C(C#N)=C/c2scc3c2OCCO3)cc1
InChIInChI=1S/C24H16N2O4S2/c25-11-17(9-21-23-19(13-31-21)27-5-7-29-23)15-1-2-16(4-3-15)18(12-26)10-22-24-20(14-32-22)28-6-8-30-24/h1-4,9-10,13-14H,5-8H2/b17-9+,18-10+
InChIKeyCENKXIPWMZRGCG-BEQMOXJMSA-N
XLogP5.48
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-2-[4-[(Z)-1-cyano-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]phenyl]-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enenitrile with MolForge

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Related Compounds

(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-thiophen-2-ylprop-2-enenitrile
CID 100999690
3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-en-1-ol
CID 169454445
3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoic acid
CID 169461177
5-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 58862939
(Z)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enenitrile
CID 1281275
(Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 126371449
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 71901989
(Z)-3-(2-hydroxyphenyl)-2-phenylprop-2-enenitrile
CID 177424330
(E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile
CID 126367090
(E)-2-(3,4-dimethoxyphenyl)-3-[5-(6-methoxynaphthalen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enenitrile
CID 101432810
2-chloro-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,2-difluoroethanone
CID 170999784
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(8-hydroxyoctoxy)phenyl]prop-2-enenitrile
CID 71272409

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-[(Z)-1-cyano-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]phenyl]-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-[(Z)-1-cyano-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]phenyl]-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enenitrile (CID 102018707) is (Z)-2-[4-[(Z)-1-cyano-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]phenyl]-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-[(Z)-1-cyano-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]phenyl]-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-[(Z)-1-cyano-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]phenyl]-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enenitrile is N#C/C(=C\c1scc2c1OCCO2)c1ccc(/C(C#N)=C/c2scc3c2OCCO3)cc1.
What is the InChIKey of (Z)-2-[4-[(Z)-1-cyano-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]phenyl]-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enenitrile?
The InChIKey is CENKXIPWMZRGCG-BEQMOXJMSA-N. The full InChI is InChI=1S/C24H16N2O4S2/c25-11-17(9-21-23-19(13-31-21)27-5-7-29-23)15-1-2-16(4-3-15)18(12-26)10-22-24-20(14-32-22)28-6-8-30-24/h1-4,9-10,13-14H,5-8H2/b17-9+,18-10+.
What are the key properties of (Z)-2-[4-[(Z)-1-cyano-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]phenyl]-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enenitrile?
(Z)-2-[4-[(Z)-1-cyano-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]phenyl]-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enenitrile has a molecular weight of 460.54 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-[(Z)-1-cyano-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]phenyl]-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enenitrile is sourced from PubChem (CID 102018707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).