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

C34H36FN5O3S — CID 58043855

IUPAC2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCCc1c(-c2cc(Nc3ccc(OC4CN(C)C4)cn3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O
InChIInChI=1S/C34H36FN5O3S/c1-4-24-27(14-21(35)15-29(24)40-12-11-26-25-7-5-6-8-30(25)44-32(26)34(40)42)20-13-28(33(41)39(3)17-20)37-31-10-9-22(16-36-31)43-23-18-38(2)19-23/h9-10,13-17,23H,4-8,11-12,18-19H2,1-3H3,(H,36,37)
InChIKeyFXFMRIGBINLAMI-UHFFFAOYSA-N
MW613.76 g/mol
LogP5.73
Rot. Bonds7

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

2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 58043855) has the molecular formula C34H36FN5O3S and a molecular weight of 613.76 g/mol. Its IUPAC name is 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.

Molecular Properties

Compound Name2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
PubChem CID58043855
Molecular FormulaC34H36FN5O3S
Molecular Weight613.76 g/mol
Exact Mass613.25
IUPAC Name2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCCc1c(-c2cc(Nc3ccc(OC4CN(C)C4)cn3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O
InChIInChI=1S/C34H36FN5O3S/c1-4-24-27(14-21(35)15-29(24)40-12-11-26-25-7-5-6-8-30(25)44-32(26)34(40)42)20-13-28(33(41)39(3)17-20)37-31-10-9-22(16-36-31)43-23-18-38(2)19-23/h9-10,13-17,23H,4-8,11-12,18-19H2,1-3H3,(H,36,37)
InChIKeyFXFMRIGBINLAMI-UHFFFAOYSA-N
XLogP5.73
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-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-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-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-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 58043855) is 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-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-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-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-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is CCc1c(-c2cc(Nc3ccc(OC4CN(C)C4)cn3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O.
What is the InChIKey of 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The InChIKey is FXFMRIGBINLAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O3S/c1-4-24-27(14-21(35)15-29(24)40-12-11-26-25-7-5-6-8-30(25)44-32(26)34(40)42)20-13-28(33(41)39(3)17-20)37-31-10-9-22(16-36-31)43-23-18-38(2)19-23/h9-10,13-17,23H,4-8,11-12,18-19H2,1-3H3,(H,36,37).
What are the key properties of 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-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 613.76 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-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 58043855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).