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

C21H22N4O3S2 — CID 50905146

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

ethyl 2-[2-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 50905146) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is ethyl 2-[2-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 50905146
• Molecular Formula: C21H22N4O3S2
• Molecular Weight: 442.57 g/mol
• Exact Mass: 442.11
• IUPAC Name: ethyl 2-[2-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc(CCSc3nc4ccccc4n3CC)[nH]c(=O)c2c1C
• InChI: InChI=1S/C21H22N4O3S2/c1-4-25-14-9-7-6-8-13(14)22-21(25)29-11-10-15-23-18(26)16-12(3)17(20(27)28-5-2)30-19(16)24-15/h6-9H,4-5,10-11H2,1-3H3,(H,23,24,26)
• InChIKey: BUNNKAWPPBBFSG-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.57
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 50905146) is ethyl 2-[2-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[2-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CCSc3nc4ccccc4n3CC)[nH]c(=O)c2c1C.

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

The InChIKey is BUNNKAWPPBBFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-4-25-14-9-7-6-8-13(14)22-21(25)29-11-10-15-23-18(26)16-12(3)17(20(27)28-5-2)30-19(16)24-15/h6-9H,4-5,10-11H2,1-3H3,(H,23,24,26).

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

ethyl 2-[2-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 442.57 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(1-ethylbenzimidazol-2-yl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 50905146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).