4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]pyridine-2-carboxamide

C20H11Cl2F3N4O4S — CID 163300992

About 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]pyridine-2-carboxamide

4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]pyridine-2-carboxamide (PubChem CID 163300992) has the molecular formula C20H11Cl2F3N4O4S and a molecular weight of 531.30 g/mol. Its IUPAC name is 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]pyridine-2-carboxamide
• PubChem CID: 163300992
• Molecular Formula: C20H11Cl2F3N4O4S
• Molecular Weight: 531.30 g/mol
• Exact Mass: 529.98
• IUPAC Name: 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]pyridine-2-carboxamide
• SMILES: O=C(Nc1csc2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
• InChI: InChI=1S/C20H11Cl2F3N4O4S/c21-10-5-11(27-16(22)15(10)30)17(31)28-12-7-34-18-14(12)19(32)29(8-26-18)6-9-3-1-2-4-13(9)33-20(23,24)25/h1-5,7-8,30H,6H2,(H,28,31)
• InChIKey: YVGPZJFJYWKHCE-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.30
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]pyridine-2-carboxamide?

The IUPAC name of 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]pyridine-2-carboxamide (CID 163300992) is 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]pyridine-2-carboxamide.

What is the SMILES notation for 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]pyridine-2-carboxamide?

The canonical SMILES for 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]pyridine-2-carboxamide is O=C(Nc1csc2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1.

What is the InChIKey of 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]pyridine-2-carboxamide?

The InChIKey is YVGPZJFJYWKHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2F3N4O4S/c21-10-5-11(27-16(22)15(10)30)17(31)28-12-7-34-18-14(12)19(32)29(8-26-18)6-9-3-1-2-4-13(9)33-20(23,24)25/h1-5,7-8,30H,6H2,(H,28,31).

What are the key properties of 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]pyridine-2-carboxamide?

4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]pyridine-2-carboxamide has a molecular weight of 531.30 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 163300992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).