N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

C21H25N5O2S2 — CID 55692589

About N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 55692589) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
• PubChem CID: 55692589
• Molecular Formula: C21H25N5O2S2
• Molecular Weight: 443.60 g/mol
• Exact Mass: 443.14
• IUPAC Name: N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
• SMILES: CN(C)c1ncccc1CNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
• InChI: InChI=1S/C21H25N5O2S2/c1-26(2)19-13(6-5-9-22-19)10-23-17(27)12-29-11-16-24-20(28)18-14-7-3-4-8-15(14)30-21(18)25-16/h5-6,9H,3-4,7-8,10-12H2,1-2H3,(H,23,27)(H,24,25,28)
• InChIKey: PCZJVYSHJNJDKS-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.60
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The IUPAC name of N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 55692589) is N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

What is the SMILES notation for N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The canonical SMILES for N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is CN(C)c1ncccc1CNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.

What is the InChIKey of N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The InChIKey is PCZJVYSHJNJDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c1-26(2)19-13(6-5-9-22-19)10-23-17(27)12-29-11-16-24-20(28)18-14-7-3-4-8-15(14)30-21(18)25-16/h5-6,9H,3-4,7-8,10-12H2,1-2H3,(H,23,27)(H,24,25,28).

What are the key properties of N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 443.60 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 55692589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).