2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-hexylthiophen-2-yl)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

C31H27N3O5S — CID 145055073

IUPAC2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-hexylthiophen-2-yl)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCCCCCCc1ccsc1-c1ccc(-c2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)c2)o1
InChIInChI=1S/C31H27N3O5S/c1-2-3-4-5-6-19-11-14-40-29(19)28-8-7-27(39-28)20-9-12-32-23(15-20)25-17-22(31(37)38)18-26(34-25)24-16-21(30(35)36)10-13-33-24/h7-18H,2-6H2,1H3,(H,35,36)(H,37,38)
InChIKeyMPKRCPUZFLHLAL-UHFFFAOYSA-N
MW553.64 g/mol
LogP7.71
Rot. Bonds11

About 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-hexylthiophen-2-yl)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-hexylthiophen-2-yl)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 145055073) has the molecular formula C31H27N3O5S and a molecular weight of 553.64 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-hexylthiophen-2-yl)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-hexylthiophen-2-yl)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID145055073
Molecular FormulaC31H27N3O5S
Molecular Weight553.64 g/mol
Exact Mass553.17
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-hexylthiophen-2-yl)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCCCCCCc1ccsc1-c1ccc(-c2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)c2)o1
InChIInChI=1S/C31H27N3O5S/c1-2-3-4-5-6-19-11-14-40-29(19)28-8-7-27(39-28)20-9-12-32-23(15-20)25-17-22(31(37)38)18-26(34-25)24-16-21(30(35)36)10-13-33-24/h7-18H,2-6H2,1H3,(H,35,36)(H,37,38)
InChIKeyMPKRCPUZFLHLAL-UHFFFAOYSA-N
XLogP7.71
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
CID 51001709
4-[3-(6-Methoxy-3-pyridinyl)-2-thiophen-3-yl-1-benzofuran-5-yl]morpholine
CID 24747930
2-(Furan-2-yl)-6-pyridin-4-yl-4-thiophen-2-ylpyridine
CID 44423803
2-(Furan-2-yl)-6-pyridin-4-yl-4-thiophen-3-ylpyridine
CID 44423806
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-Chlorofuran-2-yl)-2-pyridin-3-yl-6-thiophen-2-ylpyridine
CID 46229231
4-(5-Chlorofuran-2-yl)-2-(3-methylthiophen-2-yl)-6-pyridin-3-ylpyridine
CID 46229649
4-[[5-(6-Methoxy-3-pyridinyl)-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid
CID 46886022
4-Furan-2-yl-2-thiophen-2-yl-pyridine
CID 44276312

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-hexylthiophen-2-yl)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-hexylthiophen-2-yl)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 145055073) is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-hexylthiophen-2-yl)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-hexylthiophen-2-yl)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-hexylthiophen-2-yl)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is CCCCCCc1ccsc1-c1ccc(-c2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)c2)o1.
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-hexylthiophen-2-yl)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is MPKRCPUZFLHLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O5S/c1-2-3-4-5-6-19-11-14-40-29(19)28-8-7-27(39-28)20-9-12-32-23(15-20)25-17-22(31(37)38)18-26(34-25)24-16-21(30(35)36)10-13-33-24/h7-18H,2-6H2,1H3,(H,35,36)(H,37,38).
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-hexylthiophen-2-yl)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-hexylthiophen-2-yl)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 553.64 g/mol, XLogP of 7.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-hexylthiophen-2-yl)furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 145055073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).