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

C48H37N3O5S4 — CID 89309256

IUPAC(E)-2-cyano-3-[5-[5-[4-[4-[5-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]thiophen-2-yl]-N-(4-hexoxyphenyl)anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCOc1ccc(N(c2ccc(-c3ccc(-c4ccc(/C=C(\C#N)OC=O)s4)s3)cc2)c2ccc(-c3ccc(-c4ccc(/C=C(\C#N)C(=O)O)s4)s3)cc2)cc1
InChIInChI=1S/C48H37N3O5S4/c1-2-3-4-5-26-55-38-16-14-37(15-17-38)51(35-10-6-32(7-11-35)42-22-24-46(59-42)44-20-18-40(57-44)27-34(29-49)48(53)54)36-12-8-33(9-13-36)43-23-25-47(60-43)45-21-19-41(58-45)28-39(30-50)56-31-52/h6-25,27-28,31H,2-5,26H2,1H3,(H,53,54)/b34-27+,39-28+
InChIKeyWMQDQFMJXUDUAJ-LFLGUBAHSA-N
MW864.11 g/mol
LogP14.06
Rot. Bonds18

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

(E)-2-cyano-3-[5-[5-[4-[4-[5-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]thiophen-2-yl]-N-(4-hexoxyphenyl)anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 89309256) has the molecular formula C48H37N3O5S4 and a molecular weight of 864.11 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[5-[4-[4-[5-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]thiophen-2-yl]-N-(4-hexoxyphenyl)anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[5-[4-[4-[5-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]thiophen-2-yl]-N-(4-hexoxyphenyl)anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID89309256
Molecular FormulaC48H37N3O5S4
Molecular Weight864.11 g/mol
Exact Mass863.16
IUPAC Name(E)-2-cyano-3-[5-[5-[4-[4-[5-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]thiophen-2-yl]-N-(4-hexoxyphenyl)anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCOc1ccc(N(c2ccc(-c3ccc(-c4ccc(/C=C(\C#N)OC=O)s4)s3)cc2)c2ccc(-c3ccc(-c4ccc(/C=C(\C#N)C(=O)O)s4)s3)cc2)cc1
InChIInChI=1S/C48H37N3O5S4/c1-2-3-4-5-26-55-38-16-14-37(15-17-38)51(35-10-6-32(7-11-35)42-22-24-46(59-42)44-20-18-40(57-44)27-34(29-49)48(53)54)36-12-8-33(9-13-36)43-23-25-47(60-43)45-21-19-41(58-45)28-39(30-50)56-31-52/h6-25,27-28,31H,2-5,26H2,1H3,(H,53,54)/b34-27+,39-28+
InChIKeyWMQDQFMJXUDUAJ-LFLGUBAHSA-N
XLogP14.06
TPSA123.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.11
LogP ≤ 514.06
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-[5-[4-[4-[5-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]thiophen-2-yl]-N-(4-hexoxyphenyl)anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[5-[4-[4-[5-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]thiophen-2-yl]-N-(4-hexoxyphenyl)anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[5-[4-[4-[5-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]thiophen-2-yl]-N-(4-hexoxyphenyl)anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (CID 89309256) is (E)-2-cyano-3-[5-[5-[4-[4-[5-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]thiophen-2-yl]-N-(4-hexoxyphenyl)anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[5-[4-[4-[5-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]thiophen-2-yl]-N-(4-hexoxyphenyl)anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[5-[4-[4-[5-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]thiophen-2-yl]-N-(4-hexoxyphenyl)anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is CCCCCCOc1ccc(N(c2ccc(-c3ccc(-c4ccc(/C=C(\C#N)OC=O)s4)s3)cc2)c2ccc(-c3ccc(-c4ccc(/C=C(\C#N)C(=O)O)s4)s3)cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[5-[5-[4-[4-[5-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]thiophen-2-yl]-N-(4-hexoxyphenyl)anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is WMQDQFMJXUDUAJ-LFLGUBAHSA-N. The full InChI is InChI=1S/C48H37N3O5S4/c1-2-3-4-5-26-55-38-16-14-37(15-17-38)51(35-10-6-32(7-11-35)42-22-24-46(59-42)44-20-18-40(57-44)27-34(29-49)48(53)54)36-12-8-33(9-13-36)43-23-25-47(60-43)45-21-19-41(58-45)28-39(30-50)56-31-52/h6-25,27-28,31H,2-5,26H2,1H3,(H,53,54)/b34-27+,39-28+.
What are the key properties of (E)-2-cyano-3-[5-[5-[4-[4-[5-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]thiophen-2-yl]-N-(4-hexoxyphenyl)anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[5-[4-[4-[5-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]thiophen-2-yl]-N-(4-hexoxyphenyl)anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 864.11 g/mol, XLogP of 14.06, 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-[5-[4-[4-[5-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]thiophen-2-yl]-N-(4-hexoxyphenyl)anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 89309256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).