N-(2-cyclobutyl-3H-benzimidazol-5-yl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

C23H25N5O2S2 — CID 47090789

About N-(2-cyclobutyl-3H-benzimidazol-5-yl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

N-(2-cyclobutyl-3H-benzimidazol-5-yl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (PubChem CID 47090789) has the molecular formula C23H25N5O2S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is N-(2-cyclobutyl-3H-benzimidazol-5-yl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(2-cyclobutyl-3H-benzimidazol-5-yl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• PubChem CID: 47090789
• Molecular Formula: C23H25N5O2S2
• Molecular Weight: 467.62 g/mol
• Exact Mass: 467.14
• IUPAC Name: N-(2-cyclobutyl-3H-benzimidazol-5-yl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• SMILES: Cc1sc2nc(CSC(C)C(=O)Nc3ccc4nc(C5CCC5)[nH]c4c3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C23H25N5O2S2/c1-11-12(2)32-23-19(11)22(30)27-18(28-23)10-31-13(3)21(29)24-15-7-8-16-17(9-15)26-20(25-16)14-5-4-6-14/h7-9,13-14H,4-6,10H2,1-3H3,(H,24,29)(H,25,26)(H,27,28,30)
• InChIKey: KCGMNLZLVFBRQF-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 103.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.62
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(2-cyclobutyl-3H-benzimidazol-5-yl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (CID 47090789) is N-(2-cyclobutyl-3H-benzimidazol-5-yl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

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

The canonical SMILES for N-(2-cyclobutyl-3H-benzimidazol-5-yl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is Cc1sc2nc(CSC(C)C(=O)Nc3ccc4nc(C5CCC5)[nH]c4c3)[nH]c(=O)c2c1C.

What is the InChIKey of N-(2-cyclobutyl-3H-benzimidazol-5-yl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The InChIKey is KCGMNLZLVFBRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S2/c1-11-12(2)32-23-19(11)22(30)27-18(28-23)10-31-13(3)21(29)24-15-7-8-16-17(9-15)26-20(25-16)14-5-4-6-14/h7-9,13-14H,4-6,10H2,1-3H3,(H,24,29)(H,25,26)(H,27,28,30).

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

N-(2-cyclobutyl-3H-benzimidazol-5-yl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide has a molecular weight of 467.62 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyclobutyl-3H-benzimidazol-5-yl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 47090789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).