tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate

C27H26FN3O4S — CID 86721578

About tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate

tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate (PubChem CID 86721578) has the molecular formula C27H26FN3O4S and a molecular weight of 507.59 g/mol. Its IUPAC name is tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate
• PubChem CID: 86721578
• Molecular Formula: C27H26FN3O4S
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.16
• IUPAC Name: tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2sc3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc3c2C1
• InChI: InChI=1S/C27H26FN3O4S/c1-27(2,3)35-26(33)30-10-9-24-22(15-30)21-12-19(6-7-23(21)36-24)31-11-8-20(13-25(31)32)34-16-18-5-4-17(28)14-29-18/h4-8,11-14H,9-10,15-16H2,1-3H3
• InChIKey: WMZCVGNVWIUWCP-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate (CID 86721578) is tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCc2sc3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc3c2C1.

What is the InChIKey of tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate?

The InChIKey is WMZCVGNVWIUWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4S/c1-27(2,3)35-26(33)30-10-9-24-22(15-30)21-12-19(6-7-23(21)36-24)31-11-8-20(13-25(31)32)34-16-18-5-4-17(28)14-29-18/h4-8,11-14H,9-10,15-16H2,1-3H3.

What are the key properties of tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate?

tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 86721578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).