(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

C38H21N3O4S4 — CID 118286538

IUPAC(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
SMILESN#C/C(=C\c1cc2sc(-c3ccc(N(c4ccccc4)c4ccc(-c5cc6sc(/C=C(\C#N)C(=O)O)cc6s5)cc4)cc3)cc2s1)C(=O)O
InChIInChI=1S/C38H21N3O4S4/c39-20-24(37(42)43)14-29-16-33-35(46-29)18-31(48-33)22-6-10-27(11-7-22)41(26-4-2-1-3-5-26)28-12-8-23(9-13-28)32-19-36-34(49-32)17-30(47-36)15-25(21-40)38(44)45/h1-19H,(H,42,43)(H,44,45)/b24-14+,25-15+
InChIKeyFLXKLJWNNUCFQZ-KOJZRSEWSA-N
MW711.87 g/mol
LogP11.03
Rot. Bonds9

About (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

(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 (PubChem CID 118286538) has the molecular formula C38H21N3O4S4 and a molecular weight of 711.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118286538
Molecular FormulaC38H21N3O4S4
Molecular Weight711.87 g/mol
Exact Mass711.04
IUPAC Name(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
SMILESN#C/C(=C\c1cc2sc(-c3ccc(N(c4ccccc4)c4ccc(-c5cc6sc(/C=C(\C#N)C(=O)O)cc6s5)cc4)cc3)cc2s1)C(=O)O
InChIInChI=1S/C38H21N3O4S4/c39-20-24(37(42)43)14-29-16-33-35(46-29)18-31(48-33)22-6-10-27(11-7-22)41(26-4-2-1-3-5-26)28-12-8-23(9-13-28)32-19-36-34(49-32)17-30(47-36)15-25(21-40)38(44)45/h1-19H,(H,42,43)(H,44,45)/b24-14+,25-15+
InChIKeyFLXKLJWNNUCFQZ-KOJZRSEWSA-N
XLogP11.03
TPSA125.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.87
LogP ≤ 511.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

2-[[5-[4-(N-phenylanilino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]propanedinitrile
CID 171922430
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
(Z)-3-[5-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177431954
(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
(E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 102038732
2-cyano-3-[10-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 71231027
(Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 163823446
(Z)-2-cyano-3-[5-(furan-2-yl)thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
CID 177492561
(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-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 122218800
(E)-2-cyano-3-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 71276286
(E)-2-cyano-3-[5-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 139256010

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C/C(=C\c1cc2sc(-c3ccc(N(c4ccccc4)c4ccc(-c5cc6sc(/C=C(\C#N)C(=O)O)cc6s5)cc4)cc3)cc2s1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is FLXKLJWNNUCFQZ-KOJZRSEWSA-N. The full InChI is InChI=1S/C38H21N3O4S4/c39-20-24(37(42)43)14-29-16-33-35(46-29)18-31(48-33)22-6-10-27(11-7-22)41(26-4-2-1-3-5-26)28-12-8-23(9-13-28)32-19-36-34(49-32)17-30(47-36)15-25(21-40)38(44)45/h1-19H,(H,42,43)(H,44,45)/b24-14+,25-15+.
What are the key properties of (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?
(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 has a molecular weight of 711.87 g/mol, XLogP of 11.03, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118286538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).