ethyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C27H27FN2O5S2 — CID 4184781

About ethyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4184781) has the molecular formula C27H27FN2O5S2 and a molecular weight of 542.65 g/mol. Its IUPAC name is ethyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 4184781
• Molecular Formula: C27H27FN2O5S2
• Molecular Weight: 542.65 g/mol
• Exact Mass: 542.13
• IUPAC Name: ethyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc(SCc3ccccc3F)n(CCc3ccc(OC)c(OC)c3)c(=O)c2c1C
• InChI: InChI=1S/C27H27FN2O5S2/c1-5-35-26(32)23-16(2)22-24(37-23)29-27(36-15-18-8-6-7-9-19(18)28)30(25(22)31)13-12-17-10-11-20(33-3)21(14-17)34-4/h6-11,14H,5,12-13,15H2,1-4H3
• InChIKey: MELUTGOXJILIQZ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 79.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.65
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 4184781) is ethyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(SCc3ccccc3F)n(CCc3ccc(OC)c(OC)c3)c(=O)c2c1C.

What is the InChIKey of ethyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is MELUTGOXJILIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O5S2/c1-5-35-26(32)23-16(2)22-24(37-23)29-27(36-15-18-8-6-7-9-19(18)28)30(25(22)31)13-12-17-10-11-20(33-3)21(14-17)34-4/h6-11,14H,5,12-13,15H2,1-4H3.

What are the key properties of ethyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 542.65 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4184781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).