(E)-2-cyano-3-[5-[4-(4-thiophen-3-yl-N-(4-thiophen-3-ylphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid

C34H22N2O2S3 — CID 72702234

IUPAC(E)-2-cyano-3-[5-[4-(4-thiophen-3-yl-N-(4-thiophen-3-ylphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(N(c3ccc(-c4ccsc4)cc3)c3ccc(-c4ccsc4)cc3)cc2)s1)C(=O)O
InChIInChI=1S/C34H22N2O2S3/c35-20-28(34(37)38)19-32-13-14-33(41-32)25-5-11-31(12-6-25)36(29-7-1-23(2-8-29)26-15-17-39-21-26)30-9-3-24(4-10-30)27-16-18-40-22-27/h1-19,21-22H,(H,37,38)/b28-19+
InChIKeyOOLHWAGNKSDZEP-TURZUDJPSA-N
MW586.76 g/mol
LogP10.33
Rot. Bonds8

About (E)-2-cyano-3-[5-[4-(4-thiophen-3-yl-N-(4-thiophen-3-ylphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[4-(4-thiophen-3-yl-N-(4-thiophen-3-ylphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 72702234) has the molecular formula C34H22N2O2S3 and a molecular weight of 586.76 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[4-(4-thiophen-3-yl-N-(4-thiophen-3-ylphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[4-(4-thiophen-3-yl-N-(4-thiophen-3-ylphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID72702234
Molecular FormulaC34H22N2O2S3
Molecular Weight586.76 g/mol
Exact Mass586.08
IUPAC Name(E)-2-cyano-3-[5-[4-(4-thiophen-3-yl-N-(4-thiophen-3-ylphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(N(c3ccc(-c4ccsc4)cc3)c3ccc(-c4ccsc4)cc3)cc2)s1)C(=O)O
InChIInChI=1S/C34H22N2O2S3/c35-20-28(34(37)38)19-32-13-14-33(41-32)25-5-11-31(12-6-25)36(29-7-1-23(2-8-29)26-15-17-39-21-26)30-9-3-24(4-10-30)27-16-18-40-22-27/h1-19,21-22H,(H,37,38)/b28-19+
InChIKeyOOLHWAGNKSDZEP-TURZUDJPSA-N
XLogP10.33
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.76
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[4-(4-thiophen-3-yl-N-(4-thiophen-3-ylphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (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) is (E)-2-cyano-3-[5-[4-(4-thiophen-3-yl-N-(4-thiophen-3-ylphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[4-(4-thiophen-3-yl-N-(4-thiophen-3-ylphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[4-(4-thiophen-3-yl-N-(4-thiophen-3-ylphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid is N#C/C(=C\c1ccc(-c2ccc(N(c3ccc(-c4ccsc4)cc3)c3ccc(-c4ccsc4)cc3)cc2)s1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[5-[4-(4-thiophen-3-yl-N-(4-thiophen-3-ylphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is OOLHWAGNKSDZEP-TURZUDJPSA-N. The full InChI is InChI=1S/C34H22N2O2S3/c35-20-28(34(37)38)19-32-13-14-33(41-32)25-5-11-31(12-6-25)36(29-7-1-23(2-8-29)26-15-17-39-21-26)30-9-3-24(4-10-30)27-16-18-40-22-27/h1-19,21-22H,(H,37,38)/b28-19+.
What are the key properties of (E)-2-cyano-3-[5-[4-(4-thiophen-3-yl-N-(4-thiophen-3-ylphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[4-(4-thiophen-3-yl-N-(4-thiophen-3-ylphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 586.76 g/mol, XLogP of 10.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[4-(4-thiophen-3-yl-N-(4-thiophen-3-ylphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 72702234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).