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

C18H17BrN2O3S2 — CID 24527844

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

ethyl 2-[1-(2-bromophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 24527844) has the molecular formula C18H17BrN2O3S2 and a molecular weight of 453.38 g/mol. Its IUPAC name is ethyl 2-[1-(2-bromophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[1-(2-bromophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 24527844
• Molecular Formula: C18H17BrN2O3S2
• Molecular Weight: 453.38 g/mol
• Exact Mass: 451.99
• IUPAC Name: ethyl 2-[1-(2-bromophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc(C(C)Sc3ccccc3Br)[nH]c(=O)c2c1C
• InChI: InChI=1S/C18H17BrN2O3S2/c1-4-24-18(23)14-9(2)13-16(22)20-15(21-17(13)26-14)10(3)25-12-8-6-5-7-11(12)19/h5-8,10H,4H2,1-3H3,(H,20,21,22)
• InChIKey: XWTYXXCQTFFURG-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 72.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.38
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[1-(2-bromophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 24527844) is ethyl 2-[1-(2-bromophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[1-(2-bromophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C(C)Sc3ccccc3Br)[nH]c(=O)c2c1C.

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

The InChIKey is XWTYXXCQTFFURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S2/c1-4-24-18(23)14-9(2)13-16(22)20-15(21-17(13)26-14)10(3)25-12-8-6-5-7-11(12)19/h5-8,10H,4H2,1-3H3,(H,20,21,22).

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

ethyl 2-[1-(2-bromophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 453.38 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-(2-bromophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 24527844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).