2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]propanamide

C23H25N5O2S2 — CID 24676447

About 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]propanamide

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 24676447) has the molecular formula C23H25N5O2S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]propanamide
• PubChem CID: 24676447
• Molecular Formula: C23H25N5O2S2
• Molecular Weight: 467.62 g/mol
• Exact Mass: 467.14
• IUPAC Name: 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]propanamide
• SMILES: Cc1sc2nc(CSC(C)C(=O)NCc3ccccc3Cn3ccnc3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C23H25N5O2S2/c1-14-15(2)32-23-20(14)22(30)26-19(27-23)12-31-16(3)21(29)25-10-17-6-4-5-7-18(17)11-28-9-8-24-13-28/h4-9,13,16H,10-12H2,1-3H3,(H,25,29)(H,26,27,30)
• InChIKey: VTXSOVXHVUNUTF-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.62
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]propanamide?

The IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]propanamide (CID 24676447) is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]propanamide.

What is the SMILES notation for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]propanamide?

The canonical SMILES for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]propanamide is Cc1sc2nc(CSC(C)C(=O)NCc3ccccc3Cn3ccnc3)[nH]c(=O)c2c1C.

What is the InChIKey of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]propanamide?

The InChIKey is VTXSOVXHVUNUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S2/c1-14-15(2)32-23-20(14)22(30)26-19(27-23)12-31-16(3)21(29)25-10-17-6-4-5-7-18(17)11-28-9-8-24-13-28/h4-9,13,16H,10-12H2,1-3H3,(H,25,29)(H,26,27,30).

What are the key properties of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]propanamide?

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 467.62 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 24676447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).