7-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one

C19H20N4O4S — CID 165397368

IUPAC7-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one
SMILESC[C@H]1[C@H](O)CN1c1nc2c(c(-c3ccc4c(c3)S(=O)(=O)CNC4=O)n1)CCC2
InChIInChI=1S/C19H20N4O4S/c1-10-15(24)8-23(10)19-21-14-4-2-3-12(14)17(22-19)11-5-6-13-16(7-11)28(26,27)9-20-18(13)25/h5-7,10,15,24H,2-4,8-9H2,1H3,(H,20,25)/t10-,15+/m0/s1
InChIKeyYIRMTRVMFLMJIS-ZUZCIYMTSA-N
MW400.46 g/mol
LogP0.68
Rot. Bonds2

About 7-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one

7-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one (PubChem CID 165397368) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 7-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one.

Molecular Properties

Compound Name7-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one
PubChem CID165397368
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name7-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one
SMILESC[C@H]1[C@H](O)CN1c1nc2c(c(-c3ccc4c(c3)S(=O)(=O)CNC4=O)n1)CCC2
InChIInChI=1S/C19H20N4O4S/c1-10-15(24)8-23(10)19-21-14-4-2-3-12(14)17(22-19)11-5-6-13-16(7-11)28(26,27)9-20-18(13)25/h5-7,10,15,24H,2-4,8-9H2,1H3,(H,20,25)/t10-,15+/m0/s1
InChIKeyYIRMTRVMFLMJIS-ZUZCIYMTSA-N
XLogP0.68
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one with MolForge

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Related Compounds

N-[3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]acetamide
CID 165397469
(2S,3R)-1-[4-[4-(1H-imidazol-2-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165396074
2-[3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid
CID 165396127
N-[[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 165396275
8-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,2-difluoro-3,4-dihydro-1,4-benzoxazepin-5-one
CID 165396871
8-[7,7-difluoro-2-[(2S)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(fluoromethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167207551
2-[3-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid
CID 165396807
(2R)-1-[4-[5-(aminomethyl)thiophen-2-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 175506447
[4-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]methanamine
CID 165396594
7-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 165397363
2-methyl-5-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide
CID 165397236
4-[2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide
CID 171059174

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one?
The IUPAC name of 7-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one (CID 165397368) is 7-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one.
What is the SMILES notation for 7-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one?
The canonical SMILES for 7-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one is C[C@H]1[C@H](O)CN1c1nc2c(c(-c3ccc4c(c3)S(=O)(=O)CNC4=O)n1)CCC2.
What is the InChIKey of 7-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one?
The InChIKey is YIRMTRVMFLMJIS-ZUZCIYMTSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-10-15(24)8-23(10)19-21-14-4-2-3-12(14)17(22-19)11-5-6-13-16(7-11)28(26,27)9-20-18(13)25/h5-7,10,15,24H,2-4,8-9H2,1H3,(H,20,25)/t10-,15+/m0/s1.
What are the key properties of 7-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one?
7-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one has a molecular weight of 400.46 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one is sourced from PubChem (CID 165397368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).