Ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate

C₂₂H₂₅N₃O₂S — CID 155926857

About Ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate

Ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate (PubChem CID 155926857) has the molecular formula C₂₂H₂₅N₃O₂S and a molecular weight of 395.53 g/mol. Its IUPAC name is ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate.

Molecular Properties

• Compound Name: Ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate
• PubChem CID: 155926857
• Molecular Formula: C₂₂H₂₅N₃O₂S
• Molecular Weight: 395.53 g/mol
• Exact Mass: 395.17
• IUPAC Name: ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate
• SMILES: CCOC(=O)CSc1ncnc2c1c(-c1ccccc1)cn2C1CCCCC1
• InChI: InChI=1S/C22H25N3O2S/c1-2-27-19(26)14-28-22-20-18(16-9-5-3-6-10-16)13-25(21(20)23-15-24-22)17-11-7-4-8-12-17/h3,5-6,9-10,13,15,17H,2,4,7-8,11-12,14H2,1H3
• InChIKey: ZNNWITMLYVEOCW-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 57.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.53
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate?

The IUPAC name of Ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate (CID 155926857) is ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate.

What is the SMILES notation for Ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate?

The canonical SMILES for Ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate is CCOC(=O)CSc1ncnc2c1c(-c1ccccc1)cn2C1CCCCC1.

What is the InChIKey of Ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate?

The InChIKey is ZNNWITMLYVEOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-2-27-19(26)14-28-22-20-18(16-9-5-3-6-10-16)13-25(21(20)23-15-24-22)17-11-7-4-8-12-17/h3,5-6,9-10,13,15,17H,2,4,7-8,11-12,14H2,1H3.

What are the key properties of Ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate?

Ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate has a molecular weight of 395.53 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-(7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 155926857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155926857 — identifiers, structure, computed properties (public domain)

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