ethyl 5-methyl-2-[1-(3-methylthiophene-2-carbonyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C18H18N2O5S2 — CID 18777666

About ethyl 5-methyl-2-[1-(3-methylthiophene-2-carbonyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-2-[1-(3-methylthiophene-2-carbonyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 18777666) has the molecular formula C18H18N2O5S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is ethyl 5-methyl-2-[1-(3-methylthiophene-2-carbonyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-methyl-2-[1-(3-methylthiophene-2-carbonyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 18777666
• Molecular Formula: C18H18N2O5S2
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.07
• IUPAC Name: ethyl 5-methyl-2-[1-(3-methylthiophene-2-carbonyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc(C(C)OC(=O)c3sccc3C)[nH]c(=O)c2c1C
• InChI: InChI=1S/C18H18N2O5S2/c1-5-24-17(22)13-9(3)11-15(21)19-14(20-16(11)27-13)10(4)25-18(23)12-8(2)6-7-26-12/h6-7,10H,5H2,1-4H3,(H,19,20,21)
• InChIKey: JRAHGFOHADYYOY-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 98.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 5-methyl-2-[1-(3-methylthiophene-2-carbonyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 18777666) is ethyl 5-methyl-2-[1-(3-methylthiophene-2-carbonyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-methyl-2-[1-(3-methylthiophene-2-carbonyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C(C)OC(=O)c3sccc3C)[nH]c(=O)c2c1C.

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

The InChIKey is JRAHGFOHADYYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S2/c1-5-24-17(22)13-9(3)11-15(21)19-14(20-16(11)27-13)10(4)25-18(23)12-8(2)6-7-26-12/h6-7,10H,5H2,1-4H3,(H,19,20,21).

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

ethyl 5-methyl-2-[1-(3-methylthiophene-2-carbonyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-methyl-2-[1-(3-methylthiophene-2-carbonyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 18777666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).