(E)-3-[5-[4-[1,2-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethyl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

C52H52N2O4S10 — CID 102136904

IUPAC(E)-3-[5-[4-[1,2-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethyl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCSC1=C(SCCCC)SC(=C(C(=C2SC(SCCCC)=C(SCCCC)S2)c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)s3)cc2)c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)s3)cc2)S1
InChIInChI=1S/C52H52N2O4S10/c1-5-9-25-59-49-50(60-26-10-6-2)66-47(65-49)43(35-17-13-33(14-18-35)41-23-21-39(63-41)29-37(31-53)45(55)56)44(48-67-51(61-27-11-7-3)52(68-48)62-28-12-8-4)36-19-15-34(16-20-36)42-24-22-40(64-42)30-38(32-54)46(57)58/h13-24,29-30H,5-12,25-28H2,1-4H3,(H,55,56)(H,57,58)/b37-29+,38-30+
InChIKeyXJHAWBQKLAJQPM-UDEUAJILSA-N
MW1089.67 g/mol
LogP18.51
Rot. Bonds25

About (E)-3-[5-[4-[1,2-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethyl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

(E)-3-[5-[4-[1,2-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethyl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 102136904) has the molecular formula C52H52N2O4S10 and a molecular weight of 1089.67 g/mol. Its IUPAC name is (E)-3-[5-[4-[1,2-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethyl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[4-[1,2-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethyl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID102136904
Molecular FormulaC52H52N2O4S10
Molecular Weight1089.67 g/mol
Exact Mass1088.11
IUPAC Name(E)-3-[5-[4-[1,2-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethyl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCSC1=C(SCCCC)SC(=C(C(=C2SC(SCCCC)=C(SCCCC)S2)c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)s3)cc2)c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)s3)cc2)S1
InChIInChI=1S/C52H52N2O4S10/c1-5-9-25-59-49-50(60-26-10-6-2)66-47(65-49)43(35-17-13-33(14-18-35)41-23-21-39(63-41)29-37(31-53)45(55)56)44(48-67-51(61-27-11-7-3)52(68-48)62-28-12-8-4)36-19-15-34(16-20-36)42-24-22-40(64-42)30-38(32-54)46(57)58/h13-24,29-30H,5-12,25-28H2,1-4H3,(H,55,56)(H,57,58)/b37-29+,38-30+
InChIKeyXJHAWBQKLAJQPM-UDEUAJILSA-N
XLogP18.51
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.67
LogP ≤ 518.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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)-3-[5-[4-[1,2-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethyl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-[5-[5-[9-(4-butylsulfanylphenyl)carbazol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;carbon dioxide
CID 123567436
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 33394644
(E)-2-cyano-3-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 71276286
(E)-2-cyano-3-[5-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59253738
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
(Z)-3-[4-[10-[4-[[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-cyanoprop-2-enoic acid
CID 177385531
(Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177450929
(E)-2-cyano-3-[5-[4-(4-thiophen-3-yl-N-(4-thiophen-3-ylphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 72702234
(Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 90269061
(2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile
CID 9252278
(Z)-3-[5-[4-[5-[4-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]-1-hexyl-2-(9-hexylcarbazol-3-yl)imidazol-4-yl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 132838910
[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium
CID 87516236

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-[1,2-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethyl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[5-[4-[1,2-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethyl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 102136904) is (E)-3-[5-[4-[1,2-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethyl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[4-[1,2-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethyl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[4-[1,2-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethyl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is CCCCSC1=C(SCCCC)SC(=C(C(=C2SC(SCCCC)=C(SCCCC)S2)c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)s3)cc2)c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)s3)cc2)S1.
What is the InChIKey of (E)-3-[5-[4-[1,2-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethyl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is XJHAWBQKLAJQPM-UDEUAJILSA-N. The full InChI is InChI=1S/C52H52N2O4S10/c1-5-9-25-59-49-50(60-26-10-6-2)66-47(65-49)43(35-17-13-33(14-18-35)41-23-21-39(63-41)29-37(31-53)45(55)56)44(48-67-51(61-27-11-7-3)52(68-48)62-28-12-8-4)36-19-15-34(16-20-36)42-24-22-40(64-42)30-38(32-54)46(57)58/h13-24,29-30H,5-12,25-28H2,1-4H3,(H,55,56)(H,57,58)/b37-29+,38-30+.
What are the key properties of (E)-3-[5-[4-[1,2-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethyl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[5-[4-[1,2-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethyl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 1089.67 g/mol, XLogP of 18.51, 25 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-[1,2-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethyl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 102136904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).