tert-butyl 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carboxylate

C25H23ClFN3O4S — CID 169134294

About tert-butyl 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 169134294) has the molecular formula C25H23ClFN3O4S and a molecular weight of 515.99 g/mol. Its IUPAC name is tert-butyl 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carboxylate
• PubChem CID: 169134294
• Molecular Formula: C25H23ClFN3O4S
• Molecular Weight: 515.99 g/mol
• Exact Mass: 515.11
• IUPAC Name: tert-butyl 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carboxylate
• SMILES: COc1cc(F)ccc1-c1c(-c2nc3c(o2)CCN(C(=O)OC(C)(C)C)C3)nc(Cl)c2ccsc12
• InChI: InChI=1S/C25H23ClFN3O4S/c1-25(2,3)34-24(31)30-9-7-17-16(12-30)28-23(33-17)20-19(14-6-5-13(27)11-18(14)32-4)21-15(8-10-35-21)22(26)29-20/h5-6,8,10-11H,7,9,12H2,1-4H3
• InChIKey: HTXASRWTQDNOJD-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 77.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.99
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carboxylate (CID 169134294) is tert-butyl 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carboxylate is COc1cc(F)ccc1-c1c(-c2nc3c(o2)CCN(C(=O)OC(C)(C)C)C3)nc(Cl)c2ccsc12.

What is the InChIKey of tert-butyl 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carboxylate?

The InChIKey is HTXASRWTQDNOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O4S/c1-25(2,3)34-24(31)30-9-7-17-16(12-30)28-23(33-17)20-19(14-6-5-13(27)11-18(14)32-4)21-15(8-10-35-21)22(26)29-20/h5-6,8,10-11H,7,9,12H2,1-4H3.

What are the key properties of tert-butyl 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carboxylate?

tert-butyl 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 515.99 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-chloro-7-(4-fluoro-2-methoxyphenyl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 169134294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).