2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[[methyl(propan-2-yl)amino]methyl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

C35H39FN4O3S — CID 58043824

About 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[[methyl(propan-2-yl)amino]methyl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[[methyl(propan-2-yl)amino]methyl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 58043824) has the molecular formula C35H39FN4O3S and a molecular weight of 614.79 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[[methyl(propan-2-yl)amino]methyl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[[methyl(propan-2-yl)amino]methyl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
• PubChem CID: 58043824
• Molecular Formula: C35H39FN4O3S
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.27
• IUPAC Name: 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[[methyl(propan-2-yl)amino]methyl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
• SMILES: CC(C)N(C)Cc1ccc(Cc2cc(-c3cc(F)cc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1
• InChI: InChI=1S/C35H39FN4O3S/c1-21(2)38(3)18-22-9-10-26(37-17-22)14-23-13-24(19-39(4)34(23)42)29-15-25(36)16-31(30(29)20-41)40-12-11-28-27-7-5-6-8-32(27)44-33(28)35(40)43/h9-10,13,15-17,19,21,41H,5-8,11-12,14,18,20H2,1-4H3
• InChIKey: DNNITTXVMNUCON-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[[methyl(propan-2-yl)amino]methyl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?

The IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[[methyl(propan-2-yl)amino]methyl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 58043824) is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[[methyl(propan-2-yl)amino]methyl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.

What is the SMILES notation for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[[methyl(propan-2-yl)amino]methyl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?

The canonical SMILES for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[[methyl(propan-2-yl)amino]methyl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is CC(C)N(C)Cc1ccc(Cc2cc(-c3cc(F)cc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1.

What is the InChIKey of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[[methyl(propan-2-yl)amino]methyl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?

The InChIKey is DNNITTXVMNUCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O3S/c1-21(2)38(3)18-22-9-10-26(37-17-22)14-23-13-24(19-39(4)34(23)42)29-15-25(36)16-31(30(29)20-41)40-12-11-28-27-7-5-6-8-32(27)44-33(28)35(40)43/h9-10,13,15-17,19,21,41H,5-8,11-12,14,18,20H2,1-4H3.

What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[[methyl(propan-2-yl)amino]methyl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?

2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[[methyl(propan-2-yl)amino]methyl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one has a molecular weight of 614.79 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[[methyl(propan-2-yl)amino]methyl]-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is sourced from PubChem (CID 58043824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).