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

C28H19N3O6S2 — CID 129070002

IUPAC2-(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
SMILESCc1ccc(-c2sc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)c3c2OCCO3)s1
InChIInChI=1S/C28H19N3O6S2/c1-14-2-3-22(38-14)26-24-23(36-8-9-37-24)25(39-26)15-4-6-29-18(10-15)20-12-17(28(34)35)13-21(31-20)19-11-16(27(32)33)5-7-30-19/h2-7,10-13H,8-9H2,1H3,(H,32,33)(H,34,35)
InChIKeySZEYOJGMIBREOI-UHFFFAOYSA-N
MW557.61 g/mol
LogP6.14
Rot. Bonds6

About 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

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 (PubChem CID 129070002) has the molecular formula C28H19N3O6S2 and a molecular weight of 557.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID129070002
Molecular FormulaC28H19N3O6S2
Molecular Weight557.61 g/mol
Exact Mass557.07
IUPAC Name2-(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
SMILESCc1ccc(-c2sc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)c3c2OCCO3)s1
InChIInChI=1S/C28H19N3O6S2/c1-14-2-3-22(38-14)26-24-23(36-8-9-37-24)25(39-26)15-4-6-29-18(10-15)20-12-17(28(34)35)13-21(31-20)19-11-16(27(32)33)5-7-30-19/h2-7,10-13H,8-9H2,1H3,(H,32,33)(H,34,35)
InChIKeySZEYOJGMIBREOI-UHFFFAOYSA-N
XLogP6.14
TPSA131.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.61
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2sc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)c3c2OCCO3)s1.
What is the InChIKey of 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?
The InChIKey is SZEYOJGMIBREOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O6S2/c1-14-2-3-22(38-14)26-24-23(36-8-9-37-24)25(39-26)15-4-6-29-18(10-15)20-12-17(28(34)35)13-21(31-20)19-11-16(27(32)33)5-7-30-19/h2-7,10-13H,8-9H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 557.61 g/mol, XLogP of 6.14, 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-(5-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 129070002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).