2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C30H37N5O7S — CID 4006334

About 2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 4006334) has the molecular formula C30H37N5O7S and a molecular weight of 611.72 g/mol. Its IUPAC name is 2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
• PubChem CID: 4006334
• Molecular Formula: C30H37N5O7S
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.24
• IUPAC Name: 2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
• SMILES: CCOc1ccc(Cn2c(SCC(=O)NCCc3ccc(OC)c(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC
• InChI: InChI=1S/C30H37N5O7S/c1-7-41-22-12-10-20(16-24(22)42-8-2)17-35-26-27(33(3)30(38)34(4)28(26)37)32-29(35)43-18-25(36)31-14-13-19-9-11-21(39-5)23(15-19)40-6/h9-12,15-16H,7-8,13-14,17-18H2,1-6H3,(H,31,36)
• InChIKey: XAWSYGAGGPJIQU-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 127.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?

The IUPAC name of 2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 4006334) is 2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is CCOc1ccc(Cn2c(SCC(=O)NCCc3ccc(OC)c(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC.

What is the InChIKey of 2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?

The InChIKey is XAWSYGAGGPJIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O7S/c1-7-41-22-12-10-20(16-24(22)42-8-2)17-35-26-27(33(3)30(38)34(4)28(26)37)32-29(35)43-18-25(36)31-14-13-19-9-11-21(39-5)23(15-19)40-6/h9-12,15-16H,7-8,13-14,17-18H2,1-6H3,(H,31,36).

What are the key properties of 2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?

2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 611.72 g/mol, XLogP of 2.75, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 4006334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).