methyl 2-[[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C20H17F3N4O6S — CID 55875300

About methyl 2-[[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2-[[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 55875300) has the molecular formula C20H17F3N4O6S and a molecular weight of 498.44 g/mol. Its IUPAC name is methyl 2-[[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 55875300
• Molecular Formula: C20H17F3N4O6S
• Molecular Weight: 498.44 g/mol
• Exact Mass: 498.08
• IUPAC Name: methyl 2-[[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: COC(=O)Cc1c(C(=O)OC)sc2nc(Cn3nc(C4CC4)cc(C(F)(F)F)c3=O)[nH]c(=O)c12
• InChI: InChI=1S/C20H17F3N4O6S/c1-32-13(28)5-9-14-16(29)24-12(25-17(14)34-15(9)19(31)33-2)7-27-18(30)10(20(21,22)23)6-11(26-27)8-3-4-8/h6,8H,3-5,7H2,1-2H3,(H,24,25,29)
• InChIKey: ZCTIMUPKAILIOU-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 133.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.44
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of methyl 2-[[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 55875300) is methyl 2-[[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 2-[[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 2-[[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)Cc1c(C(=O)OC)sc2nc(Cn3nc(C4CC4)cc(C(F)(F)F)c3=O)[nH]c(=O)c12.

What is the InChIKey of methyl 2-[[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is ZCTIMUPKAILIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O6S/c1-32-13(28)5-9-14-16(29)24-12(25-17(14)34-15(9)19(31)33-2)7-27-18(30)10(20(21,22)23)6-11(26-27)8-3-4-8/h6,8H,3-5,7H2,1-2H3,(H,24,25,29).

What are the key properties of methyl 2-[[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

methyl 2-[[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 498.44 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]methyl]-5-(2-methoxy-2-oxoethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 55875300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).