ethyl 5-methyl-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C21H22N4O3S2 — CID 50905385

About ethyl 5-methyl-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 50905385) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is ethyl 5-methyl-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-methyl-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 50905385
• Molecular Formula: C21H22N4O3S2
• Molecular Weight: 442.57 g/mol
• Exact Mass: 442.11
• IUPAC Name: ethyl 5-methyl-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc(CCSCc3nc4ccc(C)cc4[nH]3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C21H22N4O3S2/c1-4-28-21(27)18-12(3)17-19(26)24-15(25-20(17)30-18)7-8-29-10-16-22-13-6-5-11(2)9-14(13)23-16/h5-6,9H,4,7-8,10H2,1-3H3,(H,22,23)(H,24,25,26)
• InChIKey: VZYWYRBEKBUBME-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 100.73 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	442.57
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-methyl-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 50905385) is ethyl 5-methyl-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-methyl-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-methyl-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CCSCc3nc4ccc(C)cc4[nH]3)[nH]c(=O)c2c1C.

What is the InChIKey of ethyl 5-methyl-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is VZYWYRBEKBUBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-4-28-21(27)18-12(3)17-19(26)24-15(25-20(17)30-18)7-8-29-10-16-22-13-6-5-11(2)9-14(13)23-16/h5-6,9H,4,7-8,10H2,1-3H3,(H,22,23)(H,24,25,26).

What are the key properties of ethyl 5-methyl-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 5-methyl-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 442.57 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-methyl-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]ethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 50905385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).