3-[5-[2-[4-[5-(2-carboxyethynyl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]prop-2-ynoic acid

C24H12N2O4S2 — CID 70666462

IUPAC3-[5-[2-[4-[5-(2-carboxyethynyl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]prop-2-ynoic acid
SMILESO=C(O)C#Cc1ccc(-c2ccnc(-c3cc(-c4ccc(C#CC(=O)O)s4)ccn3)c2)s1
InChIInChI=1S/C24H12N2O4S2/c27-23(28)7-3-17-1-5-21(31-17)15-9-11-25-19(13-15)20-14-16(10-12-26-20)22-6-2-18(32-22)4-8-24(29)30/h1-2,5-6,9-14H,(H,27,28)(H,29,30)
InChIKeyJSGNCJQGKMGUBT-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.47
Rot. Bonds3

About 3-[5-[2-[4-[5-(2-carboxyethynyl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]prop-2-ynoic acid

3-[5-[2-[4-[5-(2-carboxyethynyl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]prop-2-ynoic acid (PubChem CID 70666462) has the molecular formula C24H12N2O4S2 and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[5-[2-[4-[5-(2-carboxyethynyl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[5-[2-[4-[5-(2-carboxyethynyl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]prop-2-ynoic acid
PubChem CID70666462
Molecular FormulaC24H12N2O4S2
Molecular Weight456.50 g/mol
Exact Mass456.02
IUPAC Name3-[5-[2-[4-[5-(2-carboxyethynyl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]prop-2-ynoic acid
SMILESO=C(O)C#Cc1ccc(-c2ccnc(-c3cc(-c4ccc(C#CC(=O)O)s4)ccn3)c2)s1
InChIInChI=1S/C24H12N2O4S2/c27-23(28)7-3-17-1-5-21(31-17)15-9-11-25-19(13-15)20-14-16(10-12-26-20)22-6-2-18(32-22)4-8-24(29)30/h1-2,5-6,9-14H,(H,27,28)(H,29,30)
InChIKeyJSGNCJQGKMGUBT-UHFFFAOYSA-N
XLogP4.47
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.47
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 3-[5-[2-[4-[5-(2-carboxyethynyl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]prop-2-ynoic acid?
The IUPAC name of 3-[5-[2-[4-[5-(2-carboxyethynyl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]prop-2-ynoic acid (CID 70666462) is 3-[5-[2-[4-[5-(2-carboxyethynyl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]prop-2-ynoic acid.
What is the SMILES notation for 3-[5-[2-[4-[5-(2-carboxyethynyl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]prop-2-ynoic acid?
The canonical SMILES for 3-[5-[2-[4-[5-(2-carboxyethynyl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]prop-2-ynoic acid is O=C(O)C#Cc1ccc(-c2ccnc(-c3cc(-c4ccc(C#CC(=O)O)s4)ccn3)c2)s1.
What is the InChIKey of 3-[5-[2-[4-[5-(2-carboxyethynyl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]prop-2-ynoic acid?
The InChIKey is JSGNCJQGKMGUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12N2O4S2/c27-23(28)7-3-17-1-5-21(31-17)15-9-11-25-19(13-15)20-14-16(10-12-26-20)22-6-2-18(32-22)4-8-24(29)30/h1-2,5-6,9-14H,(H,27,28)(H,29,30).
What are the key properties of 3-[5-[2-[4-[5-(2-carboxyethynyl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]prop-2-ynoic acid?
3-[5-[2-[4-[5-(2-carboxyethynyl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]prop-2-ynoic acid has a molecular weight of 456.50 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[4-[5-(2-carboxyethynyl)thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]prop-2-ynoic acid is sourced from PubChem (CID 70666462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).