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

C34H35FN4O4S — CID 58044014

IUPAC2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCN1CC(Oc2ccc(Cc3cc(-c4cc(F)cc(N5CCc6c(sc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)C1
InChIInChI=1S/C34H35FN4O4S/c1-37-17-25(18-37)43-24-8-7-23(36-15-24)12-20-11-21(16-38(2)33(20)41)28-13-22(35)14-30(29(28)19-40)39-10-9-27-26-5-3-4-6-31(26)44-32(27)34(39)42/h7-8,11,13-16,25,40H,3-6,9-10,12,17-19H2,1-2H3
InChIKeyJXKXQEOKTBEZRF-UHFFFAOYSA-N
MW614.74 g/mol
LogP4.51
Rot. Bonds7

About 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-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-(1-methylazetidin-3-yl)oxy-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 58044014) has the molecular formula C34H35FN4O4S and a molecular weight of 614.74 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-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 Name2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
PubChem CID58044014
Molecular FormulaC34H35FN4O4S
Molecular Weight614.74 g/mol
Exact Mass614.24
IUPAC Name2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCN1CC(Oc2ccc(Cc3cc(-c4cc(F)cc(N5CCc6c(sc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)C1
InChIInChI=1S/C34H35FN4O4S/c1-37-17-25(18-37)43-24-8-7-23(36-15-24)12-20-11-21(16-38(2)33(20)41)28-13-22(35)14-30(29(28)19-40)39-10-9-27-26-5-3-4-6-31(26)44-32(27)34(39)42/h7-8,11,13-16,25,40H,3-6,9-10,12,17-19H2,1-2H3
InChIKeyJXKXQEOKTBEZRF-UHFFFAOYSA-N
XLogP4.51
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.74
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-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-(1-methylazetidin-3-yl)oxy-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 58044014) is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-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-(1-methylazetidin-3-yl)oxy-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-(1-methylazetidin-3-yl)oxy-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is CN1CC(Oc2ccc(Cc3cc(-c4cc(F)cc(N5CCc6c(sc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)C1.
What is the InChIKey of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-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 JXKXQEOKTBEZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O4S/c1-37-17-25(18-37)43-24-8-7-23(36-15-24)12-20-11-21(16-38(2)33(20)41)28-13-22(35)14-30(29(28)19-40)39-10-9-27-26-5-3-4-6-31(26)44-32(27)34(39)42/h7-8,11,13-16,25,40H,3-6,9-10,12,17-19H2,1-2H3.
What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-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-(1-methylazetidin-3-yl)oxy-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 614.74 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-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 58044014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).