(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

C30H18N4O2S4 — CID 123193407

IUPAC(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
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3c(OCC)c4sc(-c5ccc(/C=C(\C#N)[N+]#[C-])s5)cc4c(OCC)c3s2)s1
InChIInChI=1S/C30H18N4O2S4/c1-5-35-27-21-13-25(23-9-7-19(37-23)11-17(15-31)33-3)40-30(21)28(36-6-2)22-14-26(39-29(22)27)24-10-8-20(38-24)12-18(16-32)34-4/h7-14H,5-6H2,1-2H3/b17-11-,18-12+
InChIKeyBICJUUAEPZCLGP-MJZABRMRSA-N
MW594.77 g/mol
LogP9.94
Rot. Bonds8

About (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

(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 (PubChem CID 123193407) has the molecular formula C30H18N4O2S4 and a molecular weight of 594.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123193407
Molecular FormulaC30H18N4O2S4
Molecular Weight594.77 g/mol
Exact Mass594.03
IUPAC Name(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
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3c(OCC)c4sc(-c5ccc(/C=C(\C#N)[N+]#[C-])s5)cc4c(OCC)c3s2)s1
InChIInChI=1S/C30H18N4O2S4/c1-5-35-27-21-13-25(23-9-7-19(37-23)11-17(15-31)33-3)40-30(21)28(36-6-2)22-14-26(39-29(22)27)24-10-8-20(38-24)12-18(16-32)34-4/h7-14H,5-6H2,1-2H3/b17-11-,18-12+
InChIKeyBICJUUAEPZCLGP-MJZABRMRSA-N
XLogP9.94
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.77
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[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 with MolForge

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Related Compounds

(Z)-3-[5-[4,8-diethoxy-6-[5-(2-methylprop-1-enyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-methylprop-2-enenitrile
CID 70653260
(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
(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
(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)-2-isocyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile
CID 123586284
(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
(Z)-3-[5-[5-[bis(9,9-dimethylfluoren-2-yl)amino]-8,8-dimethyl-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;methane
CID 160657629
CID 164759526
CID 164759526
CID 164759847
CID 164759847
2-[[5-[11-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 167236664
CID 164759097
CID 164759097

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3c(OCC)c4sc(-c5ccc(/C=C(\C#N)[N+]#[C-])s5)cc4c(OCC)c3s2)s1.
What is the InChIKey of (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?
The InChIKey is BICJUUAEPZCLGP-MJZABRMRSA-N. The full InChI is InChI=1S/C30H18N4O2S4/c1-5-35-27-21-13-25(23-9-7-19(37-23)11-17(15-31)33-3)40-30(21)28(36-6-2)22-14-26(39-29(22)27)24-10-8-20(38-24)12-18(16-32)34-4/h7-14H,5-6H2,1-2H3/b17-11-,18-12+.
What are the key properties of (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?
(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 has a molecular weight of 594.77 g/mol, XLogP of 9.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123193407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).