ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate

C33H46N4O8S — CID 137315766

About ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate

ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate (PubChem CID 137315766) has the molecular formula C33H46N4O8S and a molecular weight of 658.82 g/mol. Its IUPAC name is ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate
• PubChem CID: 137315766
• Molecular Formula: C33H46N4O8S
• Molecular Weight: 658.82 g/mol
• Exact Mass: 658.30
• IUPAC Name: ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCC(CC(=O)OCC)(CC(=O)OCC)CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1
• InChI: InChI=1S/C33H46N4O8S/c1-6-11-23-22-36(8-3)30-29(23)34-31(35-32(30)40)25-19-24(12-13-26(25)45-18-7-2)46(41,42)37-16-14-33(15-17-37,20-27(38)43-9-4)21-28(39)44-10-5/h12-13,19,22H,6-11,14-18,20-21H2,1-5H3,(H,34,35,40)
• InChIKey: RTZIWECRPDANCS-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 149.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.82
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate?

The IUPAC name of ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate (CID 137315766) is ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate.

What is the SMILES notation for ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate?

The canonical SMILES for ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate is CCCOc1ccc(S(=O)(=O)N2CCC(CC(=O)OCC)(CC(=O)OCC)CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1.

What is the InChIKey of ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate?

The InChIKey is RTZIWECRPDANCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O8S/c1-6-11-23-22-36(8-3)30-29(23)34-31(35-32(30)40)25-19-24(12-13-26(25)45-18-7-2)46(41,42)37-16-14-33(15-17-37,20-27(38)43-9-4)21-28(39)44-10-5/h12-13,19,22H,6-11,14-18,20-21H2,1-5H3,(H,34,35,40).

What are the key properties of ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate?

ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate has a molecular weight of 658.82 g/mol, XLogP of 4.83, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]acetate is sourced from PubChem (CID 137315766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).