ethyl 2-[[3-cyano-6-[6-[5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-thiophen-2-yl-2-pyridinyl]-2-pyridinyl]-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate

C33H25N5O4S4 — CID 23249049

About ethyl 2-[[3-cyano-6-[6-[5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-thiophen-2-yl-2-pyridinyl]-2-pyridinyl]-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate

ethyl 2-[[3-cyano-6-[6-[5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-thiophen-2-yl-2-pyridinyl]-2-pyridinyl]-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate (PubChem CID 23249049) has the molecular formula C33H25N5O4S4 and a molecular weight of 683.86 g/mol. Its IUPAC name is ethyl 2-[[3-cyano-6-[6-[5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-thiophen-2-yl-2-pyridinyl]-2-pyridinyl]-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-cyano-6-[6-[5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-thiophen-2-yl-2-pyridinyl]-2-pyridinyl]-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
• PubChem CID: 23249049
• Molecular Formula: C33H25N5O4S4
• Molecular Weight: 683.86 g/mol
• Exact Mass: 683.08
• IUPAC Name: ethyl 2-[[3-cyano-6-[6-[5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-thiophen-2-yl-2-pyridinyl]-2-pyridinyl]-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
• SMILES: CCOC(=O)CSc1nc(-c2cccc(-c3cc(-c4cccs4)c(C#N)c(SCC(=O)OCC)n3)n2)cc(-c2cccs2)c1C#N
• InChI: InChI=1S/C33H25N5O4S4/c1-3-41-30(39)18-45-32-22(16-34)20(28-10-6-12-43-28)14-26(37-32)24-8-5-9-25(36-24)27-15-21(29-11-7-13-44-29)23(17-35)33(38-27)46-19-31(40)42-4-2/h5-15H,3-4,18-19H2,1-2H3
• InChIKey: RUXHDIYEJFBFMQ-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 138.85 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.86
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-cyano-6-[6-[5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-thiophen-2-yl-2-pyridinyl]-2-pyridinyl]-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate?

The IUPAC name of ethyl 2-[[3-cyano-6-[6-[5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-thiophen-2-yl-2-pyridinyl]-2-pyridinyl]-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate (CID 23249049) is ethyl 2-[[3-cyano-6-[6-[5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-thiophen-2-yl-2-pyridinyl]-2-pyridinyl]-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate.

What is the SMILES notation for ethyl 2-[[3-cyano-6-[6-[5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-thiophen-2-yl-2-pyridinyl]-2-pyridinyl]-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate?

The canonical SMILES for ethyl 2-[[3-cyano-6-[6-[5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-thiophen-2-yl-2-pyridinyl]-2-pyridinyl]-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate is CCOC(=O)CSc1nc(-c2cccc(-c3cc(-c4cccs4)c(C#N)c(SCC(=O)OCC)n3)n2)cc(-c2cccs2)c1C#N.

What is the InChIKey of ethyl 2-[[3-cyano-6-[6-[5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-thiophen-2-yl-2-pyridinyl]-2-pyridinyl]-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate?

The InChIKey is RUXHDIYEJFBFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N5O4S4/c1-3-41-30(39)18-45-32-22(16-34)20(28-10-6-12-43-28)14-26(37-32)24-8-5-9-25(36-24)27-15-21(29-11-7-13-44-29)23(17-35)33(38-27)46-19-31(40)42-4-2/h5-15H,3-4,18-19H2,1-2H3.

What are the key properties of ethyl 2-[[3-cyano-6-[6-[5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-thiophen-2-yl-2-pyridinyl]-2-pyridinyl]-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate?

ethyl 2-[[3-cyano-6-[6-[5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-thiophen-2-yl-2-pyridinyl]-2-pyridinyl]-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate has a molecular weight of 683.86 g/mol, XLogP of 7.72, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-cyano-6-[6-[5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-thiophen-2-yl-2-pyridinyl]-2-pyridinyl]-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 23249049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).