[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium

C26H21N2O4S2+ — CID 87516236

IUPAC[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium
SMILESCO[N+](OC)(c1ccccc1)c1ccc(-c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)s3)s2)cc1
InChIInChI=1S/C26H20N2O4S2/c1-31-28(32-2,20-6-4-3-5-7-20)21-10-8-18(9-11-21)23-14-15-25(34-23)24-13-12-22(33-24)16-19(17-27)26(29)30/h3-16H,1-2H3/p+1/b19-16+
InChIKeyADASOKVYJSMNGZ-KNTRCKAVSA-O
MW489.60 g/mol
LogP6.90
Rot. Bonds8

About [4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium

[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium (PubChem CID 87516236) has the molecular formula C26H21N2O4S2+ and a molecular weight of 489.60 g/mol. Its IUPAC name is [4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium.

Molecular Properties

Compound Name[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium
PubChem CID87516236
Molecular FormulaC26H21N2O4S2+
Molecular Weight489.60 g/mol
Exact Mass489.09
IUPAC Name[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium
SMILESCO[N+](OC)(c1ccccc1)c1ccc(-c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)s3)s2)cc1
InChIInChI=1S/C26H20N2O4S2/c1-31-28(32-2,20-6-4-3-5-7-20)21-10-8-18(9-11-21)23-14-15-25(34-23)24-13-12-22(33-24)16-19(17-27)26(29)30/h3-16H,1-2H3/p+1/b19-16+
InChIKeyADASOKVYJSMNGZ-KNTRCKAVSA-O
XLogP6.90
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 56.90
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(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)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 33394644
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
(E)-2-cyano-3-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 71276286
(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
[4-[5-(4-formylphenyl)thiophen-2-yl]phenyl]-dimethoxy-phenylazanium
CID 87516229
(2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile
CID 9252278
(E)-3-[5-[5-[4-(N-[4-(N-[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]anilino)phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 143197461
(E)-3-[5-[4-[4-[(E)-2-[4-[(E)-2-[4-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 56652134
(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
(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
3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 77386317

Frequently Asked Questions

What is the IUPAC name of [4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium?
The IUPAC name of [4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium (CID 87516236) is [4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium.
What is the SMILES notation for [4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium?
The canonical SMILES for [4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium is CO[N+](OC)(c1ccccc1)c1ccc(-c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)s3)s2)cc1.
What is the InChIKey of [4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium?
The InChIKey is ADASOKVYJSMNGZ-KNTRCKAVSA-O. The full InChI is InChI=1S/C26H20N2O4S2/c1-31-28(32-2,20-6-4-3-5-7-20)21-10-8-18(9-11-21)23-14-15-25(34-23)24-13-12-22(33-24)16-19(17-27)26(29)30/h3-16H,1-2H3/p+1/b19-16+.
What are the key properties of [4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium?
[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium has a molecular weight of 489.60 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium is sourced from PubChem (CID 87516236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).