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

C27H17N5O8S2 — CID 129070209

IUPAC2-(4-carboxy-2-pyridinyl)-6-[4-[7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-1,3,5-triazin-2-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3ncnc(-c4sc(-c5scc6c5OCCO6)c5c4OCCO5)n3)n2)c1
InChIInChI=1S/C27H17N5O8S2/c33-26(34)12-1-2-28-14(7-12)15-8-13(27(35)36)9-16(31-15)24-29-11-30-25(32-24)23-20-19(39-5-6-40-20)22(42-23)21-18-17(10-41-21)37-3-4-38-18/h1-2,7-11H,3-6H2,(H,33,34)(H,35,36)
InChIKeyJGPWOXAGJDMYMV-UHFFFAOYSA-N
MW603.59 g/mol
LogP4.39
Rot. Bonds6

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

2-(4-carboxy-2-pyridinyl)-6-[4-[7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-1,3,5-triazin-2-yl]pyridine-4-carboxylic acid (PubChem CID 129070209) has the molecular formula C27H17N5O8S2 and a molecular weight of 603.59 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-1,3,5-triazin-2-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[4-[7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-1,3,5-triazin-2-yl]pyridine-4-carboxylic acid
PubChem CID129070209
Molecular FormulaC27H17N5O8S2
Molecular Weight603.59 g/mol
Exact Mass603.05
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[4-[7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-1,3,5-triazin-2-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3ncnc(-c4sc(-c5scc6c5OCCO6)c5c4OCCO5)n3)n2)c1
InChIInChI=1S/C27H17N5O8S2/c33-26(34)12-1-2-28-14(7-12)15-8-13(27(35)36)9-16(31-15)24-29-11-30-25(32-24)23-20-19(39-5-6-40-20)22(42-23)21-18-17(10-41-21)37-3-4-38-18/h1-2,7-11H,3-6H2,(H,33,34)(H,35,36)
InChIKeyJGPWOXAGJDMYMV-UHFFFAOYSA-N
XLogP4.39
TPSA175.97 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.59
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-(4-carboxy-2-pyridinyl)-6-[4-[7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-1,3,5-triazin-2-yl]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-1,3,5-triazin-2-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-1,3,5-triazin-2-yl]pyridine-4-carboxylic acid (CID 129070209) is 2-(4-carboxy-2-pyridinyl)-6-[4-[7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-1,3,5-triazin-2-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-1,3,5-triazin-2-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-1,3,5-triazin-2-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3ncnc(-c4sc(-c5scc6c5OCCO6)c5c4OCCO5)n3)n2)c1.
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-1,3,5-triazin-2-yl]pyridine-4-carboxylic acid?
The InChIKey is JGPWOXAGJDMYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N5O8S2/c33-26(34)12-1-2-28-14(7-12)15-8-13(27(35)36)9-16(31-15)24-29-11-30-25(32-24)23-20-19(39-5-6-40-20)22(42-23)21-18-17(10-41-21)37-3-4-38-18/h1-2,7-11H,3-6H2,(H,33,34)(H,35,36).
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-1,3,5-triazin-2-yl]pyridine-4-carboxylic acid?
2-(4-carboxy-2-pyridinyl)-6-[4-[7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-1,3,5-triazin-2-yl]pyridine-4-carboxylic acid has a molecular weight of 603.59 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-1,3,5-triazin-2-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 129070209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).