2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-[(E)-1,4-diiminobut-2-en-2-yl]furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

C29H19N5O5S — CID 145055146

IUPAC2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-[(E)-1,4-diiminobut-2-en-2-yl]furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILES[H]/N=C/C=C(\C=N\[H])c1ccc(-c2ccc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)s2)o1
InChIInChI=1S/C29H19N5O5S/c30-8-5-18(15-31)24-1-2-25(39-24)27-4-3-26(40-27)16-6-9-32-20(11-16)22-13-19(29(37)38)14-23(34-22)21-12-17(28(35)36)7-10-33-21/h1-15,30-31H,(H,35,36)(H,37,38)/b18-5+,30-8+,31-15+
InChIKeyUGOZQRIVWVSDQC-SIBMKZKKSA-N
MW549.57 g/mol
LogP6.27
Rot. Bonds9

About 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-[(E)-1,4-diiminobut-2-en-2-yl]furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-[(E)-1,4-diiminobut-2-en-2-yl]furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 145055146) has the molecular formula C29H19N5O5S and a molecular weight of 549.57 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-[(E)-1,4-diiminobut-2-en-2-yl]furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-[(E)-1,4-diiminobut-2-en-2-yl]furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID145055146
Molecular FormulaC29H19N5O5S
Molecular Weight549.57 g/mol
Exact Mass549.11
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-[(E)-1,4-diiminobut-2-en-2-yl]furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILES[H]/N=C/C=C(\C=N\[H])c1ccc(-c2ccc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)s2)o1
InChIInChI=1S/C29H19N5O5S/c30-8-5-18(15-31)24-1-2-25(39-24)27-4-3-26(40-27)16-6-9-32-20(11-16)22-13-19(29(37)38)14-23(34-22)21-12-17(28(35)36)7-10-33-21/h1-15,30-31H,(H,35,36)(H,37,38)/b18-5+,30-8+,31-15+
InChIKeyUGOZQRIVWVSDQC-SIBMKZKKSA-N
XLogP6.27
TPSA174.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.57
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-[(E)-1,4-diiminobut-2-en-2-yl]furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
CID 51001709
2-(Furan-2-yl)-6-pyridin-4-yl-4-thiophen-2-ylpyridine
CID 44423803
4-(Furan-3-yl)-2-pyridin-4-yl-6-thiophen-2-ylpyridine
CID 44423810
4-(Furan-3-yl)-2-pyridin-4-yl-6-thiophen-3-ylpyridine
CID 44423829
4-(Furan-2-yl)-2-pyridin-4-yl-6-thiophen-3-ylpyridine
CID 44423834
4-(Furan-2-yl)-2-pyridin-3-yl-6-thiophen-2-ylpyridine
CID 44423836
4-[[5-(6-Methoxy-3-pyridinyl)-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid
CID 46886022
4-(5-Chlorofuran-2-yl)-2-pyridin-2-yl-6-thiophen-3-ylpyridine
CID 46229276
4-[4-[4-[3-(2-Fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylic acid
CID 58167886
2-(4-carboxypyridin-2-yl)-6-[4-[5-[(Z)-4,4,4-trifluoro-3-imino-1-(methylamino)but-1-enyl]thieno[3,2-b]thiophen-2-yl]pyridin-2-yl]pyridine-4-carboxylic acid
CID 145055128
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;thiocyanate
CID 145155816
2-(4-carboxy-2H-pyridin-1-id-2-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(5-propoxythiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate
CID 145155833

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-[(E)-1,4-diiminobut-2-en-2-yl]furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-[(E)-1,4-diiminobut-2-en-2-yl]furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 145055146) is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-[(E)-1,4-diiminobut-2-en-2-yl]furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-[(E)-1,4-diiminobut-2-en-2-yl]furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-[(E)-1,4-diiminobut-2-en-2-yl]furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is [H]/N=C/C=C(\C=N\[H])c1ccc(-c2ccc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)s2)o1.
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-[(E)-1,4-diiminobut-2-en-2-yl]furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is UGOZQRIVWVSDQC-SIBMKZKKSA-N. The full InChI is InChI=1S/C29H19N5O5S/c30-8-5-18(15-31)24-1-2-25(39-24)27-4-3-26(40-27)16-6-9-32-20(11-16)22-13-19(29(37)38)14-23(34-22)21-12-17(28(35)36)7-10-33-21/h1-15,30-31H,(H,35,36)(H,37,38)/b18-5+,30-8+,31-15+.
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-[(E)-1,4-diiminobut-2-en-2-yl]furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-[(E)-1,4-diiminobut-2-en-2-yl]furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 549.57 g/mol, XLogP of 6.27, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-[(E)-1,4-diiminobut-2-en-2-yl]furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 145055146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).