tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methylamino]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate

C27H27FN4O3S — CID 90198809

About tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methylamino]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate

tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methylamino]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate (PubChem CID 90198809) has the molecular formula C27H27FN4O3S and a molecular weight of 506.60 g/mol. Its IUPAC name is tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methylamino]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methylamino]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
• PubChem CID: 90198809
• Molecular Formula: C27H27FN4O3S
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.18
• IUPAC Name: tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methylamino]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c(sc3ccc(-n4ccc(NCc5ccc(F)cn5)cc4=O)cc23)C1
• InChI: InChI=1S/C27H27FN4O3S/c1-27(2,3)35-26(34)31-10-9-21-22-13-20(6-7-23(22)36-24(21)16-31)32-11-8-18(12-25(32)33)30-15-19-5-4-17(28)14-29-19/h4-8,11-14,30H,9-10,15-16H2,1-3H3
• InChIKey: DVCFNPFOYHNMCZ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methylamino]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methylamino]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate (CID 90198809) is tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methylamino]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methylamino]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methylamino]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(sc3ccc(-n4ccc(NCc5ccc(F)cn5)cc4=O)cc23)C1.

What is the InChIKey of tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methylamino]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate?

The InChIKey is DVCFNPFOYHNMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3S/c1-27(2,3)35-26(34)31-10-9-21-22-13-20(6-7-23(22)36-24(21)16-31)32-11-8-18(12-25(32)33)30-15-19-5-4-17(28)14-29-19/h4-8,11-14,30H,9-10,15-16H2,1-3H3.

What are the key properties of tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methylamino]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate?

tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methylamino]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate has a molecular weight of 506.60 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methylamino]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 90198809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).