2-O-methyl 4-O-propyl 5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C22H20F3N3O6S2 — CID 3145816

About 2-O-methyl 4-O-propyl 5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

2-O-methyl 4-O-propyl 5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3145816) has the molecular formula C22H20F3N3O6S2 and a molecular weight of 543.55 g/mol. Its IUPAC name is 2-O-methyl 4-O-propyl 5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-methyl 4-O-propyl 5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 3145816
• Molecular Formula: C22H20F3N3O6S2
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.07
• IUPAC Name: 2-O-methyl 4-O-propyl 5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCCOC(=O)c1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)sc(C(=O)OC)c1C
• InChI: InChI=1S/C22H20F3N3O6S2/c1-4-7-34-19(30)16-11(2)17(20(31)32-3)36-18(16)28-15(29)10-35-21-26-12(13-6-5-8-33-13)9-14(27-21)22(23,24)25/h5-6,8-9H,4,7,10H2,1-3H3,(H,28,29)
• InChIKey: IEIQWBXAALVNMQ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 120.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 4-O-propyl 5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of 2-O-methyl 4-O-propyl 5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 3145816) is 2-O-methyl 4-O-propyl 5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for 2-O-methyl 4-O-propyl 5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for 2-O-methyl 4-O-propyl 5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)sc(C(=O)OC)c1C.

What is the InChIKey of 2-O-methyl 4-O-propyl 5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is IEIQWBXAALVNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O6S2/c1-4-7-34-19(30)16-11(2)17(20(31)32-3)36-18(16)28-15(29)10-35-21-26-12(13-6-5-8-33-13)9-14(27-21)22(23,24)25/h5-6,8-9H,4,7,10H2,1-3H3,(H,28,29).

What are the key properties of 2-O-methyl 4-O-propyl 5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

2-O-methyl 4-O-propyl 5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 543.55 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-methyl 4-O-propyl 5-[[2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3145816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).