(2S,3R)-1-[4-[(3S)-3-amino-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol

C19H20F2N4O3S — CID 165395835

IUPAC(2S,3R)-1-[4-[(3S)-3-amino-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
SMILESC[C@H]1[C@H](O)CN1c1nc(-c2ccc3c(c2)S(=O)(=O)C[C@H]3N)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C19H20F2N4O3S/c1-9-14(26)7-25(9)18-23-16(12-4-5-19(20,21)17(12)24-18)10-2-3-11-13(22)8-29(27,28)15(11)6-10/h2-3,6,9,13-14,26H,4-5,7-8,22H2,1H3/t9-,13+,14+/m0/s1
InChIKeyPDKLUFPSNLSWTM-CUOATXAZSA-N
MW422.46 g/mol
LogP1.54
Rot. Bonds2

About (2S,3R)-1-[4-[(3S)-3-amino-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol

(2S,3R)-1-[4-[(3S)-3-amino-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol (PubChem CID 165395835) has the molecular formula C19H20F2N4O3S and a molecular weight of 422.46 g/mol. Its IUPAC name is (2S,3R)-1-[4-[(3S)-3-amino-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol.

Molecular Properties

Compound Name(2S,3R)-1-[4-[(3S)-3-amino-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
PubChem CID165395835
Molecular FormulaC19H20F2N4O3S
Molecular Weight422.46 g/mol
Exact Mass422.12
IUPAC Name(2S,3R)-1-[4-[(3S)-3-amino-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
SMILESC[C@H]1[C@H](O)CN1c1nc(-c2ccc3c(c2)S(=O)(=O)C[C@H]3N)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C19H20F2N4O3S/c1-9-14(26)7-25(9)18-23-16(12-4-5-19(20,21)17(12)24-18)10-2-3-11-13(22)8-29(27,28)15(11)6-10/h2-3,6,9,13-14,26H,4-5,7-8,22H2,1H3/t9-,13+,14+/m0/s1
InChIKeyPDKLUFPSNLSWTM-CUOATXAZSA-N
XLogP1.54
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-1-[4-[(3S)-3-amino-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[4-[(3S)-3-amino-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol?
The IUPAC name of (2S,3R)-1-[4-[(3S)-3-amino-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol (CID 165395835) is (2S,3R)-1-[4-[(3S)-3-amino-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol.
What is the SMILES notation for (2S,3R)-1-[4-[(3S)-3-amino-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol?
The canonical SMILES for (2S,3R)-1-[4-[(3S)-3-amino-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol is C[C@H]1[C@H](O)CN1c1nc(-c2ccc3c(c2)S(=O)(=O)C[C@H]3N)c2c(n1)C(F)(F)CC2.
What is the InChIKey of (2S,3R)-1-[4-[(3S)-3-amino-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol?
The InChIKey is PDKLUFPSNLSWTM-CUOATXAZSA-N. The full InChI is InChI=1S/C19H20F2N4O3S/c1-9-14(26)7-25(9)18-23-16(12-4-5-19(20,21)17(12)24-18)10-2-3-11-13(22)8-29(27,28)15(11)6-10/h2-3,6,9,13-14,26H,4-5,7-8,22H2,1H3/t9-,13+,14+/m0/s1.
What are the key properties of (2S,3R)-1-[4-[(3S)-3-amino-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol?
(2S,3R)-1-[4-[(3S)-3-amino-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol has a molecular weight of 422.46 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[4-[(3S)-3-amino-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol is sourced from PubChem (CID 165395835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).