2-[4-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2-pyridinyl]pyridine-4-carboxylic acid

C17H12N2O3S2 — CID 134447869

IUPAC2-[4-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2-pyridinyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(-c3scc4c3SCCO4)ccn2)c1
InChIInChI=1S/C17H12N2O3S2/c20-17(21)11-2-4-19-13(8-11)12-7-10(1-3-18-12)15-16-14(9-24-15)22-5-6-23-16/h1-4,7-9H,5-6H2,(H,20,21)
InChIKeyDBALYAJRHWYISC-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.05
Rot. Bonds3

About 2-[4-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2-pyridinyl]pyridine-4-carboxylic acid

2-[4-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 134447869) has the molecular formula C17H12N2O3S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[4-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID134447869
Molecular FormulaC17H12N2O3S2
Molecular Weight356.43 g/mol
Exact Mass356.03
IUPAC Name2-[4-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2-pyridinyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(-c3scc4c3SCCO4)ccn2)c1
InChIInChI=1S/C17H12N2O3S2/c20-17(21)11-2-4-19-13(8-11)12-7-10(1-3-18-12)15-16-14(9-24-15)22-5-6-23-16/h1-4,7-9H,5-6H2,(H,20,21)
InChIKeyDBALYAJRHWYISC-UHFFFAOYSA-N
XLogP4.05
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2-pyridinyl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

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
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 129070002
bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);oxalic acid;ruthenium
CID 11982105
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
2-(furan-3-yl)pyridine-4-carboxylic acid
CID 91623804
2-(2-pyridin-4-ylpyrimidin-4-yl)pyridine-4-carboxylic acid
CID 56861601
2-pyridin-2-ylpyridine-4-carboxylic acid;dihydrochloride
CID 91928344
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;osmium;bis(2-pyridin-2-ylpyridine)
CID 162025014
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium
CID 14951635
2-(4-ethylthiophen-2-yl)pyridine-4-carboxylic acid
CID 53445506
2-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-4-carboxylic acid
CID 104826784
3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide
CID 175580971

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2-pyridinyl]pyridine-4-carboxylic acid (CID 134447869) is 2-[4-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2-pyridinyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2-pyridinyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cc(-c3scc4c3SCCO4)ccn2)c1.
What is the InChIKey of 2-[4-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is DBALYAJRHWYISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S2/c20-17(21)11-2-4-19-13(8-11)12-7-10(1-3-18-12)15-16-14(9-24-15)22-5-6-23-16/h1-4,7-9H,5-6H2,(H,20,21).
What are the key properties of 2-[4-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2-pyridinyl]pyridine-4-carboxylic acid?
2-[4-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 356.43 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydrothieno[3,4-b][1,4]oxathiin-5-yl)-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 134447869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).