2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3,4,5-trimethylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid

C26H19N3O4S — CID 145151446

IUPAC2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3,4,5-trimethylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCc1sc(C#Cc2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)c2)c(C)c1C
InChIInChI=1S/C26H19N3O4S/c1-14-15(2)24(34-16(14)3)5-4-17-6-8-27-20(10-17)22-12-19(26(32)33)13-23(29-22)21-11-18(25(30)31)7-9-28-21/h6-13H,1-3H3,(H,30,31)(H,32,33)
InChIKeyPBDUTQHWUZQQQD-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.99
Rot. Bonds4

About 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3,4,5-trimethylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3,4,5-trimethylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 145151446) has the molecular formula C26H19N3O4S and a molecular weight of 469.52 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3,4,5-trimethylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3,4,5-trimethylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID145151446
Molecular FormulaC26H19N3O4S
Molecular Weight469.52 g/mol
Exact Mass469.11
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3,4,5-trimethylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCc1sc(C#Cc2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)c2)c(C)c1C
InChIInChI=1S/C26H19N3O4S/c1-14-15(2)24(34-16(14)3)5-4-17-6-8-27-20(10-17)22-12-19(26(32)33)13-23(29-22)21-11-18(25(30)31)7-9-28-21/h6-13H,1-3H3,(H,30,31)(H,32,33)
InChIKeyPBDUTQHWUZQQQD-UHFFFAOYSA-N
XLogP4.99
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3,4,5-trimethylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3,4,5-trimethylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 145151446) is 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3,4,5-trimethylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3,4,5-trimethylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3,4,5-trimethylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid is Cc1sc(C#Cc2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)c2)c(C)c1C.
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3,4,5-trimethylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is PBDUTQHWUZQQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O4S/c1-14-15(2)24(34-16(14)3)5-4-17-6-8-27-20(10-17)22-12-19(26(32)33)13-23(29-22)21-11-18(25(30)31)7-9-28-21/h6-13H,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3,4,5-trimethylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid?
2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3,4,5-trimethylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 469.52 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3,4,5-trimethylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 145151446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).