2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

C30H25N3O4S3 — CID 129070298

IUPAC2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCCCCCSc1ccc(-c2ccc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)s2)s1
InChIInChI=1S/C30H25N3O4S3/c1-2-3-4-13-38-28-8-7-27(40-28)26-6-5-25(39-26)18-9-11-31-21(14-18)23-16-20(30(36)37)17-24(33-23)22-15-19(29(34)35)10-12-32-22/h5-12,14-17H,2-4,13H2,1H3,(H,34,35)(H,36,37)
InChIKeyFIPAMOYNIZVHRE-UHFFFAOYSA-N
MW587.75 g/mol
LogP8.34
Rot. Bonds11

About 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 129070298) has the molecular formula C30H25N3O4S3 and a molecular weight of 587.75 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID129070298
Molecular FormulaC30H25N3O4S3
Molecular Weight587.75 g/mol
Exact Mass587.10
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCCCCCSc1ccc(-c2ccc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)s2)s1
InChIInChI=1S/C30H25N3O4S3/c1-2-3-4-13-38-28-8-7-27(40-28)26-6-5-25(39-26)18-9-11-31-21(14-18)23-16-20(30(36)37)17-24(33-23)22-15-19(29(34)35)10-12-32-22/h5-12,14-17H,2-4,13H2,1H3,(H,34,35)(H,36,37)
InChIKeyFIPAMOYNIZVHRE-UHFFFAOYSA-N
XLogP8.34
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.75
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 129070298) is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-pentylsulfanylthiophen-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-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is CCCCCSc1ccc(-c2ccc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)s2)s1.
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is FIPAMOYNIZVHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O4S3/c1-2-3-4-13-38-28-8-7-27(40-28)26-6-5-25(39-26)18-9-11-31-21(14-18)23-16-20(30(36)37)17-24(33-23)22-15-19(29(34)35)10-12-32-22/h5-12,14-17H,2-4,13H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 587.75 g/mol, XLogP of 8.34, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 129070298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).