3-[5-[5-[2-[4-[4-[2-[5-[5-(2-carboxy-2-isocyanoethenyl)thiophen-2-yl]thiophen-2-yl]ethenyl]-N-(4-decoxy-2-methylphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

C57H51N3O5S4 — CID 76636376

IUPAC3-[5-[5-[2-[4-[4-[2-[5-[5-(2-carboxy-2-isocyanoethenyl)thiophen-2-yl]thiophen-2-yl]ethenyl]-N-(4-decoxy-2-methylphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILES[C-]#[N+]C(=Cc1ccc(-c2ccc(C=Cc3ccc(N(c4ccc(C=Cc5ccc(-c6ccc(C=C(C#N)C(=O)O)s6)s5)cc4)c4ccc(OCCCCCCCCCC)cc4C)cc3)s2)s1)C(=O)O
InChIInChI=1S/C57H51N3O5S4/c1-4-5-6-7-8-9-10-11-34-65-45-22-29-51(39(2)35-45)60(43-18-12-40(13-19-43)16-23-46-25-30-52(66-46)54-32-27-48(68-54)36-42(38-58)56(61)62)44-20-14-41(15-21-44)17-24-47-26-31-53(67-47)55-33-28-49(69-55)37-50(59-3)57(63)64/h12-33,35-37H,4-11,34H2,1-2H3,(H,61,62)(H,63,64)
InChIKeyXOCQDNDUCZVTQV-UHFFFAOYSA-N
MW986.32 g/mol
LogP17.24
Rot. Bonds23

About 3-[5-[5-[2-[4-[4-[2-[5-[5-(2-carboxy-2-isocyanoethenyl)thiophen-2-yl]thiophen-2-yl]ethenyl]-N-(4-decoxy-2-methylphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

3-[5-[5-[2-[4-[4-[2-[5-[5-(2-carboxy-2-isocyanoethenyl)thiophen-2-yl]thiophen-2-yl]ethenyl]-N-(4-decoxy-2-methylphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 76636376) has the molecular formula C57H51N3O5S4 and a molecular weight of 986.32 g/mol. Its IUPAC name is 3-[5-[5-[2-[4-[4-[2-[5-[5-(2-carboxy-2-isocyanoethenyl)thiophen-2-yl]thiophen-2-yl]ethenyl]-N-(4-decoxy-2-methylphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[5-[2-[4-[4-[2-[5-[5-(2-carboxy-2-isocyanoethenyl)thiophen-2-yl]thiophen-2-yl]ethenyl]-N-(4-decoxy-2-methylphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID76636376
Molecular FormulaC57H51N3O5S4
Molecular Weight986.32 g/mol
Exact Mass985.27
IUPAC Name3-[5-[5-[2-[4-[4-[2-[5-[5-(2-carboxy-2-isocyanoethenyl)thiophen-2-yl]thiophen-2-yl]ethenyl]-N-(4-decoxy-2-methylphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILES[C-]#[N+]C(=Cc1ccc(-c2ccc(C=Cc3ccc(N(c4ccc(C=Cc5ccc(-c6ccc(C=C(C#N)C(=O)O)s6)s5)cc4)c4ccc(OCCCCCCCCCC)cc4C)cc3)s2)s1)C(=O)O
InChIInChI=1S/C57H51N3O5S4/c1-4-5-6-7-8-9-10-11-34-65-45-22-29-51(39(2)35-45)60(43-18-12-40(13-19-43)16-23-46-25-30-52(66-46)54-32-27-48(68-54)36-42(38-58)56(61)62)44-20-14-41(15-21-44)17-24-47-26-31-53(67-47)55-33-28-49(69-55)37-50(59-3)57(63)64/h12-33,35-37H,4-11,34H2,1-2H3,(H,61,62)(H,63,64)
InChIKeyXOCQDNDUCZVTQV-UHFFFAOYSA-N
XLogP17.24
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.32
LogP ≤ 517.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[5-[5-[2-[4-[4-[2-[5-[5-(2-carboxy-2-isocyanoethenyl)thiophen-2-yl]thiophen-2-yl]ethenyl]-N-(4-decoxy-2-methylphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[2-[4-[4-[2-[5-[5-(2-carboxy-2-isocyanoethenyl)thiophen-2-yl]thiophen-2-yl]ethenyl]-N-(4-decoxy-2-methylphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[5-[5-[2-[4-[4-[2-[5-[5-(2-carboxy-2-isocyanoethenyl)thiophen-2-yl]thiophen-2-yl]ethenyl]-N-(4-decoxy-2-methylphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 76636376) is 3-[5-[5-[2-[4-[4-[2-[5-[5-(2-carboxy-2-isocyanoethenyl)thiophen-2-yl]thiophen-2-yl]ethenyl]-N-(4-decoxy-2-methylphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[5-[5-[2-[4-[4-[2-[5-[5-(2-carboxy-2-isocyanoethenyl)thiophen-2-yl]thiophen-2-yl]ethenyl]-N-(4-decoxy-2-methylphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[5-[5-[2-[4-[4-[2-[5-[5-(2-carboxy-2-isocyanoethenyl)thiophen-2-yl]thiophen-2-yl]ethenyl]-N-(4-decoxy-2-methylphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is [C-]#[N+]C(=Cc1ccc(-c2ccc(C=Cc3ccc(N(c4ccc(C=Cc5ccc(-c6ccc(C=C(C#N)C(=O)O)s6)s5)cc4)c4ccc(OCCCCCCCCCC)cc4C)cc3)s2)s1)C(=O)O.
What is the InChIKey of 3-[5-[5-[2-[4-[4-[2-[5-[5-(2-carboxy-2-isocyanoethenyl)thiophen-2-yl]thiophen-2-yl]ethenyl]-N-(4-decoxy-2-methylphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is XOCQDNDUCZVTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51N3O5S4/c1-4-5-6-7-8-9-10-11-34-65-45-22-29-51(39(2)35-45)60(43-18-12-40(13-19-43)16-23-46-25-30-52(66-46)54-32-27-48(68-54)36-42(38-58)56(61)62)44-20-14-41(15-21-44)17-24-47-26-31-53(67-47)55-33-28-49(69-55)37-50(59-3)57(63)64/h12-33,35-37H,4-11,34H2,1-2H3,(H,61,62)(H,63,64).
What are the key properties of 3-[5-[5-[2-[4-[4-[2-[5-[5-(2-carboxy-2-isocyanoethenyl)thiophen-2-yl]thiophen-2-yl]ethenyl]-N-(4-decoxy-2-methylphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
3-[5-[5-[2-[4-[4-[2-[5-[5-(2-carboxy-2-isocyanoethenyl)thiophen-2-yl]thiophen-2-yl]ethenyl]-N-(4-decoxy-2-methylphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 986.32 g/mol, XLogP of 17.24, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[2-[4-[4-[2-[5-[5-(2-carboxy-2-isocyanoethenyl)thiophen-2-yl]thiophen-2-yl]ethenyl]-N-(4-decoxy-2-methylphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 76636376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).