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

C35H40FN5O3S — CID 58043793

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

2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 58043793) has the molecular formula C35H40FN5O3S and a molecular weight of 629.80 g/mol. Its IUPAC name is 2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.

Molecular Properties

• Compound Name: 2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
• PubChem CID: 58043793
• Molecular Formula: C35H40FN5O3S
• Molecular Weight: 629.80 g/mol
• Exact Mass: 629.28
• IUPAC Name: 2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
• SMILES: CN(C)CCN(C)c1ccc(Cc2cc(-c3cc(F)cc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1
• InChI: InChI=1S/C35H40FN5O3S/c1-38(2)13-14-39(3)26-10-9-25(37-19-26)16-22-15-23(20-40(4)34(22)43)29-17-24(36)18-31(30(29)21-42)41-12-11-28-27-7-5-6-8-32(27)45-33(28)35(41)44/h9-10,15,17-20,42H,5-8,11-14,16,21H2,1-4H3
• InChIKey: IXRBHSZAGVEFHK-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.80
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 58043793) is 2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.

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

The canonical SMILES for 2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is CN(C)CCN(C)c1ccc(Cc2cc(-c3cc(F)cc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1.

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

The InChIKey is IXRBHSZAGVEFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN5O3S/c1-38(2)13-14-39(3)26-10-9-25(37-19-26)16-22-15-23(20-40(4)34(22)43)29-17-24(36)18-31(30(29)21-42)41-12-11-28-27-7-5-6-8-32(27)45-33(28)35(41)44/h9-10,15,17-20,42H,5-8,11-14,16,21H2,1-4H3.

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

2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one has a molecular weight of 629.80 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is sourced from PubChem (CID 58043793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).