2-(4-carboxy-2-pyridinyl)-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-1-methyl-2H-pyridine-4-carboxylic acid

C32H31N3O4S2 — CID 144994678

IUPAC2-(4-carboxy-2-pyridinyl)-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-1-methyl-2H-pyridine-4-carboxylic acid
SMILESCCCCCCc1cc(-c2ccnc(C3=CC(C(=O)O)=CC(c4cc(C(=O)O)ccn4)N3C)c2)c(-c2cccs2)s1
InChIInChI=1S/C32H31N3O4S2/c1-3-4-5-6-8-23-19-24(30(41-23)29-9-7-14-40-29)20-10-12-33-25(15-20)27-17-22(32(38)39)18-28(35(27)2)26-16-21(31(36)37)11-13-34-26/h7,9-19,28H,3-6,8H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyHFZOGVSBCSFBRT-UHFFFAOYSA-N
MW585.75 g/mol
LogP7.79
Rot. Bonds11

About 2-(4-carboxy-2-pyridinyl)-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-1-methyl-2H-pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-1-methyl-2H-pyridine-4-carboxylic acid (PubChem CID 144994678) has the molecular formula C32H31N3O4S2 and a molecular weight of 585.75 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-1-methyl-2H-pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-1-methyl-2H-pyridine-4-carboxylic acid
PubChem CID144994678
Molecular FormulaC32H31N3O4S2
Molecular Weight585.75 g/mol
Exact Mass585.18
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-1-methyl-2H-pyridine-4-carboxylic acid
SMILESCCCCCCc1cc(-c2ccnc(C3=CC(C(=O)O)=CC(c4cc(C(=O)O)ccn4)N3C)c2)c(-c2cccs2)s1
InChIInChI=1S/C32H31N3O4S2/c1-3-4-5-6-8-23-19-24(30(41-23)29-9-7-14-40-29)20-10-12-33-25(15-20)27-17-22(32(38)39)18-28(35(27)2)26-16-21(31(36)37)11-13-34-26/h7,9-19,28H,3-6,8H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyHFZOGVSBCSFBRT-UHFFFAOYSA-N
XLogP7.79
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 57.79
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-1-methyl-2H-pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-1-methyl-2H-pyridine-4-carboxylic acid (CID 144994678) is 2-(4-carboxy-2-pyridinyl)-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-1-methyl-2H-pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-1-methyl-2H-pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-1-methyl-2H-pyridine-4-carboxylic acid is CCCCCCc1cc(-c2ccnc(C3=CC(C(=O)O)=CC(c4cc(C(=O)O)ccn4)N3C)c2)c(-c2cccs2)s1.
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-1-methyl-2H-pyridine-4-carboxylic acid?
The InChIKey is HFZOGVSBCSFBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4S2/c1-3-4-5-6-8-23-19-24(30(41-23)29-9-7-14-40-29)20-10-12-33-25(15-20)27-17-22(32(38)39)18-28(35(27)2)26-16-21(31(36)37)11-13-34-26/h7,9-19,28H,3-6,8H2,1-2H3,(H,36,37)(H,38,39).
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-1-methyl-2H-pyridine-4-carboxylic acid?
2-(4-carboxy-2-pyridinyl)-6-[4-(5-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-1-methyl-2H-pyridine-4-carboxylic acid has a molecular weight of 585.75 g/mol, XLogP of 7.79, 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-hexyl-2-thiophen-2-ylthiophen-3-yl)-2-pyridinyl]-1-methyl-2H-pyridine-4-carboxylic acid is sourced from PubChem (CID 144994678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).