methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate

C23H25F3N2O6S — CID 172865786

About methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate

methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate (PubChem CID 172865786) has the molecular formula C23H25F3N2O6S and a molecular weight of 514.52 g/mol. Its IUPAC name is methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate
• PubChem CID: 172865786
• Molecular Formula: C23H25F3N2O6S
• Molecular Weight: 514.52 g/mol
• Exact Mass: 514.14
• IUPAC Name: methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate
• SMILES: COC(=O)C1=CN(Cc2ccc(OC(F)(F)F)cc2)C2C(=O)[C@@H](NC(=O)OC(C)(C)C)CSC2=C1
• InChI: InChI=1S/C23H25F3N2O6S/c1-22(2,3)34-21(31)27-16-12-35-17-9-14(20(30)32-4)11-28(18(17)19(16)29)10-13-5-7-15(8-6-13)33-23(24,25)26/h5-9,11,16,18H,10,12H2,1-4H3,(H,27,31)/t16-,18?/m0/s1
• InChIKey: ZYXKVQTYWRMGDD-ATNAJCNCSA-N
• XLogP: 3.92
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.52
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate?

The IUPAC name of methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate (CID 172865786) is methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate.

What is the SMILES notation for methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate?

The canonical SMILES for methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate is COC(=O)C1=CN(Cc2ccc(OC(F)(F)F)cc2)C2C(=O)[C@@H](NC(=O)OC(C)(C)C)CSC2=C1.

What is the InChIKey of methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate?

The InChIKey is ZYXKVQTYWRMGDD-ATNAJCNCSA-N. The full InChI is InChI=1S/C23H25F3N2O6S/c1-22(2,3)34-21(31)27-16-12-35-17-9-14(20(30)32-4)11-28(18(17)19(16)29)10-13-5-7-15(8-6-13)33-23(24,25)26/h5-9,11,16,18H,10,12H2,1-4H3,(H,27,31)/t16-,18?/m0/s1.

What are the key properties of methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate?

methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate has a molecular weight of 514.52 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylate is sourced from PubChem (CID 172865786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).