2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C24H24ClN5O4S — CID 4136784

About 2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 4136784) has the molecular formula C24H24ClN5O4S and a molecular weight of 514.01 g/mol. Its IUPAC name is 2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
• PubChem CID: 4136784
• Molecular Formula: C24H24ClN5O4S
• Molecular Weight: 514.01 g/mol
• Exact Mass: 513.12
• IUPAC Name: 2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
• SMILES: COc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(C)c(Cl)c2)cc1OC
• InChI: InChI=1S/C24H24ClN5O4S/c1-14-4-6-16(11-18(14)25)30-23(32)17-12-27-29-22(17)28-24(30)35-13-21(31)26-9-8-15-5-7-19(33-2)20(10-15)34-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,26,31)(H,27,29)
• InChIKey: GDFQLWYNNTZQCK-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.01
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?

The IUPAC name of 2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 4136784) is 2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(C)c(Cl)c2)cc1OC.

What is the InChIKey of 2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?

The InChIKey is GDFQLWYNNTZQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O4S/c1-14-4-6-16(11-18(14)25)30-23(32)17-12-27-29-22(17)28-24(30)35-13-21(31)26-9-8-15-5-7-19(33-2)20(10-15)34-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,26,31)(H,27,29).

What are the key properties of 2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?

2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 514.01 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 4136784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).