(E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid

C46H37N3O5S4 — CID 118283089

IUPAC(E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCCCOc1ccc(N(c2ccc(-c3cc4sc(/C=C(\C#N)OC=O)cc4s3)cc2)c2ccc(-c3cc4sc(/C=C(\C#N)C(=O)O)cc4s3)cc2)cc1
InChIInChI=1S/C46H37N3O5S4/c1-2-3-4-5-6-7-20-53-36-18-16-35(17-19-36)49(33-12-8-30(9-13-33)40-25-44-42(57-40)23-38(55-44)21-32(27-47)46(51)52)34-14-10-31(11-15-34)41-26-45-43(58-41)24-39(56-45)22-37(28-48)54-29-50/h8-19,21-26,29H,2-7,20H2,1H3,(H,51,52)/b32-21+,37-22+
InChIKeyDXCQNQAZSLUVHF-GGUZRBSWSA-N
MW840.09 g/mol
LogP13.81
Rot. Bonds18

About (E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid (PubChem CID 118283089) has the molecular formula C46H37N3O5S4 and a molecular weight of 840.09 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
PubChem CID118283089
Molecular FormulaC46H37N3O5S4
Molecular Weight840.09 g/mol
Exact Mass839.16
IUPAC Name(E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCCCOc1ccc(N(c2ccc(-c3cc4sc(/C=C(\C#N)OC=O)cc4s3)cc2)c2ccc(-c3cc4sc(/C=C(\C#N)C(=O)O)cc4s3)cc2)cc1
InChIInChI=1S/C46H37N3O5S4/c1-2-3-4-5-6-7-20-53-36-18-16-35(17-19-36)49(33-12-8-30(9-13-33)40-25-44-42(57-40)23-38(55-44)21-32(27-47)46(51)52)34-14-10-31(11-15-34)41-26-45-43(58-41)24-39(56-45)22-37(28-48)54-29-50/h8-19,21-26,29H,2-7,20H2,1H3,(H,51,52)/b32-21+,37-22+
InChIKeyDXCQNQAZSLUVHF-GGUZRBSWSA-N
XLogP13.81
TPSA123.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.09
LogP ≤ 513.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

2-cyano-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 123565024
(E)-3-[5-[4-(N-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino)phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 118286538
[(E)-1-cyano-2-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-[2-[(Z)-2-isocyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate
CID 158300668
(Z)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]selenophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 177411491
[(E)-1-cyano-2-[5-[4-[4-[2-[(E)-2-cyano-2-hydroxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate;formaldehyde
CID 157481583
2-cyano-3-[5-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid
CID 123193452
(Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177412634
(Z)-3-[5-[5-[5-[4-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-2-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-1-hexylimidazol-4-yl]thiophen-3-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 132838913
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
(Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 177464744
(Z)-2-cyano-3-[10-[5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)thiophen-2-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 177471061
3-[5-[7-[4-(N-(4-butoxyphenyl)-4-propoxyanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid
CID 123163061

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid (CID 118283089) is (E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid is CCCCCCCCOc1ccc(N(c2ccc(-c3cc4sc(/C=C(\C#N)OC=O)cc4s3)cc2)c2ccc(-c3cc4sc(/C=C(\C#N)C(=O)O)cc4s3)cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is DXCQNQAZSLUVHF-GGUZRBSWSA-N. The full InChI is InChI=1S/C46H37N3O5S4/c1-2-3-4-5-6-7-20-53-36-18-16-35(17-19-36)49(33-12-8-30(9-13-33)40-25-44-42(57-40)23-38(55-44)21-32(27-47)46(51)52)34-14-10-31(11-15-34)41-26-45-43(58-41)24-39(56-45)22-37(28-48)54-29-50/h8-19,21-26,29H,2-7,20H2,1H3,(H,51,52)/b32-21+,37-22+.
What are the key properties of (E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 840.09 g/mol, XLogP of 13.81, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 118283089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).