(Z)-3-[2-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thieno[3,2-b]furan-5-yl]-2-isocyanoprop-2-enenitrile

C26H10N4O4S3 — CID 176640729

IUPAC(Z)-3-[2-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thieno[3,2-b]furan-5-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1cc2oc(-c3sc(-c4cc5sc(/C=C(\C#N)[N+]#[C-])cc5o4)c4c3OCCO4)cc2s1
InChIInChI=1S/C26H10N4O4S3/c1-29-13(11-27)5-15-7-17-21(35-15)9-19(33-17)25-23-24(32-4-3-31-23)26(37-25)20-10-22-18(34-20)8-16(36-22)6-14(12-28)30-2/h5-10H,3-4H2/b13-5-,14-6+
InChIKeyIEWBBVQQIWLQNW-FUJGBLOQSA-N
MW538.59 g/mol
LogP8.04
Rot. Bonds4

About (Z)-3-[2-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thieno[3,2-b]furan-5-yl]-2-isocyanoprop-2-enenitrile

(Z)-3-[2-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thieno[3,2-b]furan-5-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 176640729) has the molecular formula C26H10N4O4S3 and a molecular weight of 538.59 g/mol. Its IUPAC name is (Z)-3-[2-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thieno[3,2-b]furan-5-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thieno[3,2-b]furan-5-yl]-2-isocyanoprop-2-enenitrile
PubChem CID176640729
Molecular FormulaC26H10N4O4S3
Molecular Weight538.59 g/mol
Exact Mass537.99
IUPAC Name(Z)-3-[2-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thieno[3,2-b]furan-5-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1cc2oc(-c3sc(-c4cc5sc(/C=C(\C#N)[N+]#[C-])cc5o4)c4c3OCCO4)cc2s1
InChIInChI=1S/C26H10N4O4S3/c1-29-13(11-27)5-15-7-17-21(35-15)9-19(33-17)25-23-24(32-4-3-31-23)26(37-25)20-10-22-18(34-20)8-16(36-22)6-14(12-28)30-2/h5-10H,3-4H2/b13-5-,14-6+
InChIKeyIEWBBVQQIWLQNW-FUJGBLOQSA-N
XLogP8.04
TPSA101.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z)-3-[2-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thieno[3,2-b]furan-5-yl]-2-isocyanoprop-2-enenitrile with MolForge

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Related Compounds

(E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]-2-isocyanoprop-2-enenitrile
CID 176640732
CID 164759752
CID 164759752
(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
2-[[5-[5-[2-(2-methylprop-1-enyl)thieno[3,2-b]thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 123238961
(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-[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-[(E)-2-cyano-2-isocyanoethenyl]-4-propan-2-ylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-propan-2-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 169051753
(Z)-3-[5-[11-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 164955129
(Z)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile
CID 123586284
CID 164759299
CID 164759299
(Z)-3-[3-tert-butyl-5-[5-[2-[4-tert-butyl-5-[(E)-2-cyano-2-isocyanoethenyl]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 169051807
CID 164759097
CID 164759097

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thieno[3,2-b]furan-5-yl]-2-isocyanoprop-2-enenitrile?
The IUPAC name of (Z)-3-[2-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thieno[3,2-b]furan-5-yl]-2-isocyanoprop-2-enenitrile (CID 176640729) is (Z)-3-[2-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thieno[3,2-b]furan-5-yl]-2-isocyanoprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thieno[3,2-b]furan-5-yl]-2-isocyanoprop-2-enenitrile?
The canonical SMILES for (Z)-3-[2-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thieno[3,2-b]furan-5-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1cc2oc(-c3sc(-c4cc5sc(/C=C(\C#N)[N+]#[C-])cc5o4)c4c3OCCO4)cc2s1.
What is the InChIKey of (Z)-3-[2-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thieno[3,2-b]furan-5-yl]-2-isocyanoprop-2-enenitrile?
The InChIKey is IEWBBVQQIWLQNW-FUJGBLOQSA-N. The full InChI is InChI=1S/C26H10N4O4S3/c1-29-13(11-27)5-15-7-17-21(35-15)9-19(33-17)25-23-24(32-4-3-31-23)26(37-25)20-10-22-18(34-20)8-16(36-22)6-14(12-28)30-2/h5-10H,3-4H2/b13-5-,14-6+.
What are the key properties of (Z)-3-[2-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thieno[3,2-b]furan-5-yl]-2-isocyanoprop-2-enenitrile?
(Z)-3-[2-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thieno[3,2-b]furan-5-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 538.59 g/mol, XLogP of 8.04, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thieno[3,2-b]furan-5-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 176640729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).