2-(4-carboxy-2-pyridinyl)-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

C30H19N3O6S2 — CID 129070316

About 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 129070316) has the molecular formula C30H19N3O6S2 and a molecular weight of 581.63 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
• PubChem CID: 129070316
• Molecular Formula: C30H19N3O6S2
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.07
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
• SMILES: CC#Cc1sc(-c2ccc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)s2)c2c1OCCO2
• InChI: InChI=1S/C30H19N3O6S2/c1-2-3-24-26-27(39-11-10-38-26)28(41-24)25-5-4-23(40-25)16-6-8-31-19(12-16)21-14-18(30(36)37)15-22(33-21)20-13-17(29(34)35)7-9-32-20/h4-9,12-15H,10-11H2,1H3,(H,34,35)(H,36,37)
• InChIKey: NWEFOIHHQLRLAI-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 131.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 129070316) is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is CC#Cc1sc(-c2ccc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)s2)c2c1OCCO2.

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

The InChIKey is NWEFOIHHQLRLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N3O6S2/c1-2-3-24-26-27(39-11-10-38-26)28(41-24)25-5-4-23(40-25)16-6-8-31-19(12-16)21-14-18(30(36)37)15-22(33-21)20-13-17(29(34)35)7-9-32-20/h4-9,12-15H,10-11H2,1H3,(H,34,35)(H,36,37).

What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

2-(4-carboxy-2-pyridinyl)-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 581.63 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(7-prop-1-ynyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 129070316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).