2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide

C22H26N6O2S2 — CID 4651127

About 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide

2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide (PubChem CID 4651127) has the molecular formula C22H26N6O2S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
• PubChem CID: 4651127
• Molecular Formula: C22H26N6O2S2
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.16
• IUPAC Name: 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
• SMILES: CCN(CC)CCn1c(SCC(=O)Nc2cc(C)[nH]n2)nc2c(sc3ccccc32)c1=O
• InChI: InChI=1S/C22H26N6O2S2/c1-4-27(5-2)10-11-28-21(30)20-19(15-8-6-7-9-16(15)32-20)24-22(28)31-13-18(29)23-17-12-14(3)25-26-17/h6-9,12H,4-5,10-11,13H2,1-3H3,(H2,23,25,26,29)
• InChIKey: QYBXBHQRVAPBTL-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide?

The IUPAC name of 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide (CID 4651127) is 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide.

What is the SMILES notation for 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide?

The canonical SMILES for 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide is CCN(CC)CCn1c(SCC(=O)Nc2cc(C)[nH]n2)nc2c(sc3ccccc32)c1=O.

What is the InChIKey of 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide?

The InChIKey is QYBXBHQRVAPBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S2/c1-4-27(5-2)10-11-28-21(30)20-19(15-8-6-7-9-16(15)32-20)24-22(28)31-13-18(29)23-17-12-14(3)25-26-17/h6-9,12H,4-5,10-11,13H2,1-3H3,(H2,23,25,26,29).

What are the key properties of 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide?

2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide has a molecular weight of 470.62 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide is sourced from PubChem (CID 4651127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).