2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-5,5,6,6,7,7-hexadeuterio-4,8-dihydro-3H-[1]benzothiolo[2,3-c]pyridin-1-one

C32H33N5O3S — CID 58043805

IUPAC2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-5,5,6,6,7,7-hexadeuterio-4,8-dihydro-3H-[1]benzothiolo[2,3-c]pyridin-1-one
SMILES[2H]C1([2H])Cc2sc3c(c2C([2H])([2H])C1([2H])[2H])CCN(c1cccc(-c2cc(Nc4ccc(C5CNC5)cn4)c(=O)n(C)c2)c1CO)C3=O
InChIInChI=1S/C32H33N5O3S/c1-36-17-20(13-26(31(36)39)35-29-10-9-19(16-34-29)21-14-33-15-21)22-6-4-7-27(25(22)18-38)37-12-11-24-23-5-2-3-8-28(23)41-30(24)32(37)40/h4,6-7,9-10,13,16-17,21,33,38H,2-3,5,8,11-12,14-15,18H2,1H3,(H,34,35)/i2D2,3D2,5D2
InChIKeyCWNHFPMYGIUIHE-KFBGVRCKSA-N
MW573.75 g/mol
LogP4.51
Rot. Bonds6

About 2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-5,5,6,6,7,7-hexadeuterio-4,8-dihydro-3H-[1]benzothiolo[2,3-c]pyridin-1-one

2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-5,5,6,6,7,7-hexadeuterio-4,8-dihydro-3H-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 58043805) has the molecular formula C32H33N5O3S and a molecular weight of 573.75 g/mol. Its IUPAC name is 2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-5,5,6,6,7,7-hexadeuterio-4,8-dihydro-3H-[1]benzothiolo[2,3-c]pyridin-1-one.

Molecular Properties

Compound Name2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-5,5,6,6,7,7-hexadeuterio-4,8-dihydro-3H-[1]benzothiolo[2,3-c]pyridin-1-one
PubChem CID58043805
Molecular FormulaC32H33N5O3S
Molecular Weight573.75 g/mol
Exact Mass573.27
IUPAC Name2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-5,5,6,6,7,7-hexadeuterio-4,8-dihydro-3H-[1]benzothiolo[2,3-c]pyridin-1-one
SMILES[2H]C1([2H])Cc2sc3c(c2C([2H])([2H])C1([2H])[2H])CCN(c1cccc(-c2cc(Nc4ccc(C5CNC5)cn4)c(=O)n(C)c2)c1CO)C3=O
InChIInChI=1S/C32H33N5O3S/c1-36-17-20(13-26(31(36)39)35-29-10-9-19(16-34-29)21-14-33-15-21)22-6-4-7-27(25(22)18-38)37-12-11-24-23-5-2-3-8-28(23)41-30(24)32(37)40/h4,6-7,9-10,13,16-17,21,33,38H,2-3,5,8,11-12,14-15,18H2,1H3,(H,34,35)/i2D2,3D2,5D2
InChIKeyCWNHFPMYGIUIHE-KFBGVRCKSA-N
XLogP4.51
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.75
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-5,5,6,6,7,7-hexadeuterio-4,8-dihydro-3H-[1]benzothiolo[2,3-c]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-5,5,6,6,7,7-hexadeuterio-4,8-dihydro-3H-[1]benzothiolo[2,3-c]pyridin-1-one?
The IUPAC name of 2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-5,5,6,6,7,7-hexadeuterio-4,8-dihydro-3H-[1]benzothiolo[2,3-c]pyridin-1-one (CID 58043805) is 2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-5,5,6,6,7,7-hexadeuterio-4,8-dihydro-3H-[1]benzothiolo[2,3-c]pyridin-1-one.
What is the SMILES notation for 2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-5,5,6,6,7,7-hexadeuterio-4,8-dihydro-3H-[1]benzothiolo[2,3-c]pyridin-1-one?
The canonical SMILES for 2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-5,5,6,6,7,7-hexadeuterio-4,8-dihydro-3H-[1]benzothiolo[2,3-c]pyridin-1-one is [2H]C1([2H])Cc2sc3c(c2C([2H])([2H])C1([2H])[2H])CCN(c1cccc(-c2cc(Nc4ccc(C5CNC5)cn4)c(=O)n(C)c2)c1CO)C3=O.
What is the InChIKey of 2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-5,5,6,6,7,7-hexadeuterio-4,8-dihydro-3H-[1]benzothiolo[2,3-c]pyridin-1-one?
The InChIKey is CWNHFPMYGIUIHE-KFBGVRCKSA-N. The full InChI is InChI=1S/C32H33N5O3S/c1-36-17-20(13-26(31(36)39)35-29-10-9-19(16-34-29)21-14-33-15-21)22-6-4-7-27(25(22)18-38)37-12-11-24-23-5-2-3-8-28(23)41-30(24)32(37)40/h4,6-7,9-10,13,16-17,21,33,38H,2-3,5,8,11-12,14-15,18H2,1H3,(H,34,35)/i2D2,3D2,5D2.
What are the key properties of 2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-5,5,6,6,7,7-hexadeuterio-4,8-dihydro-3H-[1]benzothiolo[2,3-c]pyridin-1-one?
2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-5,5,6,6,7,7-hexadeuterio-4,8-dihydro-3H-[1]benzothiolo[2,3-c]pyridin-1-one has a molecular weight of 573.75 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-5,5,6,6,7,7-hexadeuterio-4,8-dihydro-3H-[1]benzothiolo[2,3-c]pyridin-1-one is sourced from PubChem (CID 58043805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).