carbon dioxide;ethyl 2-(4-ethyl-2-pyridinyl)-6-[6-(5-methylthiophen-2-yl)-2-pyridinyl]pyridine-4-carboxylate

C26H23N3O4S — CID 159334610

IUPACcarbon dioxide;ethyl 2-(4-ethyl-2-pyridinyl)-6-[6-(5-methylthiophen-2-yl)-2-pyridinyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(CC)ccn2)nc(-c2cccc(-c3ccc(C)s3)n2)c1.O=C=O
InChIInChI=1S/C25H23N3O2S.CO2/c1-4-17-11-12-26-21(13-17)23-15-18(25(29)30-5-2)14-22(28-23)19-7-6-8-20(27-19)24-10-9-16(3)31-24;2-1-3/h6-15H,4-5H2,1-3H3;
InChIKeyLFJHFNUYRCLLGI-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.40
Rot. Bonds6

About carbon dioxide;ethyl 2-(4-ethyl-2-pyridinyl)-6-[6-(5-methylthiophen-2-yl)-2-pyridinyl]pyridine-4-carboxylate

carbon dioxide;ethyl 2-(4-ethyl-2-pyridinyl)-6-[6-(5-methylthiophen-2-yl)-2-pyridinyl]pyridine-4-carboxylate (PubChem CID 159334610) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is carbon dioxide;ethyl 2-(4-ethyl-2-pyridinyl)-6-[6-(5-methylthiophen-2-yl)-2-pyridinyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namecarbon dioxide;ethyl 2-(4-ethyl-2-pyridinyl)-6-[6-(5-methylthiophen-2-yl)-2-pyridinyl]pyridine-4-carboxylate
PubChem CID159334610
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Namecarbon dioxide;ethyl 2-(4-ethyl-2-pyridinyl)-6-[6-(5-methylthiophen-2-yl)-2-pyridinyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(CC)ccn2)nc(-c2cccc(-c3ccc(C)s3)n2)c1.O=C=O
InChIInChI=1S/C25H23N3O2S.CO2/c1-4-17-11-12-26-21(13-17)23-15-18(25(29)30-5-2)14-22(28-23)19-7-6-8-20(27-19)24-10-9-16(3)31-24;2-1-3/h6-15H,4-5H2,1-3H3;
InChIKeyLFJHFNUYRCLLGI-UHFFFAOYSA-N
XLogP5.40
TPSA99.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;ethyl 2-(4-ethyl-2-pyridinyl)-6-[6-(5-methylthiophen-2-yl)-2-pyridinyl]pyridine-4-carboxylate?
The IUPAC name of carbon dioxide;ethyl 2-(4-ethyl-2-pyridinyl)-6-[6-(5-methylthiophen-2-yl)-2-pyridinyl]pyridine-4-carboxylate (CID 159334610) is carbon dioxide;ethyl 2-(4-ethyl-2-pyridinyl)-6-[6-(5-methylthiophen-2-yl)-2-pyridinyl]pyridine-4-carboxylate.
What is the SMILES notation for carbon dioxide;ethyl 2-(4-ethyl-2-pyridinyl)-6-[6-(5-methylthiophen-2-yl)-2-pyridinyl]pyridine-4-carboxylate?
The canonical SMILES for carbon dioxide;ethyl 2-(4-ethyl-2-pyridinyl)-6-[6-(5-methylthiophen-2-yl)-2-pyridinyl]pyridine-4-carboxylate is CCOC(=O)c1cc(-c2cc(CC)ccn2)nc(-c2cccc(-c3ccc(C)s3)n2)c1.O=C=O.
What is the InChIKey of carbon dioxide;ethyl 2-(4-ethyl-2-pyridinyl)-6-[6-(5-methylthiophen-2-yl)-2-pyridinyl]pyridine-4-carboxylate?
The InChIKey is LFJHFNUYRCLLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S.CO2/c1-4-17-11-12-26-21(13-17)23-15-18(25(29)30-5-2)14-22(28-23)19-7-6-8-20(27-19)24-10-9-16(3)31-24;2-1-3/h6-15H,4-5H2,1-3H3;.
What are the key properties of carbon dioxide;ethyl 2-(4-ethyl-2-pyridinyl)-6-[6-(5-methylthiophen-2-yl)-2-pyridinyl]pyridine-4-carboxylate?
carbon dioxide;ethyl 2-(4-ethyl-2-pyridinyl)-6-[6-(5-methylthiophen-2-yl)-2-pyridinyl]pyridine-4-carboxylate has a molecular weight of 473.55 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;ethyl 2-(4-ethyl-2-pyridinyl)-6-[6-(5-methylthiophen-2-yl)-2-pyridinyl]pyridine-4-carboxylate is sourced from PubChem (CID 159334610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).