diethyl 5-[[2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C25H24FN3O6S3 — CID 2155392

About diethyl 5-[[2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2155392) has the molecular formula C25H24FN3O6S3 and a molecular weight of 577.68 g/mol. Its IUPAC name is diethyl 5-[[2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 2155392
• Molecular Formula: C25H24FN3O6S3
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.08
• IUPAC Name: diethyl 5-[[2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)c(C(=O)OCC)c1C
• InChI: InChI=1S/C25H24FN3O6S3/c1-4-34-23(32)18-13(3)19(24(33)35-5-2)38-21(18)28-17(30)12-37-25-27-16-10-11-36-20(16)22(31)29(25)15-8-6-14(26)7-9-15/h6-9H,4-5,10-12H2,1-3H3,(H,28,30)
• InChIKey: XZRRVPXLOOPVSI-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 116.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 5-[[2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 2155392) is diethyl 5-[[2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 5-[[2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[[2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 5-[[2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is XZRRVPXLOOPVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O6S3/c1-4-34-23(32)18-13(3)19(24(33)35-5-2)38-21(18)28-17(30)12-37-25-27-16-10-11-36-20(16)22(31)29(25)15-8-6-14(26)7-9-15/h6-9H,4-5,10-12H2,1-3H3,(H,28,30).

What are the key properties of diethyl 5-[[2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

diethyl 5-[[2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 577.68 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2155392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).