4-[2-[4-[(2S,3S)-2-(fluoromethyl)-1-methylazetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C21H24FN3O5S2 — CID 126651081

IUPAC4-[2-[4-[(2S,3S)-2-(fluoromethyl)-1-methylazetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCN1C[C@H](C#CC#Cc2cc3c(s2)C(=O)N(CCC(C)(C(=O)NO)S(C)(=O)=O)C3)[C@H]1CF
InChIInChI=1S/C21H24FN3O5S2/c1-21(20(27)23-28,32(3,29)30)8-9-25-13-15-10-16(31-18(15)19(25)26)7-5-4-6-14-12-24(2)17(14)11-22/h10,14,17,28H,8-9,11-13H2,1-3H3,(H,23,27)/t14-,17+,21?/m0/s1
InChIKeyCLAFSNYAFPRPNF-FYNSKXJZSA-N
MW481.57 g/mol
LogP0.66
Rot. Bonds6

About 4-[2-[4-[(2S,3S)-2-(fluoromethyl)-1-methylazetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

4-[2-[4-[(2S,3S)-2-(fluoromethyl)-1-methylazetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 126651081) has the molecular formula C21H24FN3O5S2 and a molecular weight of 481.57 g/mol. Its IUPAC name is 4-[2-[4-[(2S,3S)-2-(fluoromethyl)-1-methylazetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name4-[2-[4-[(2S,3S)-2-(fluoromethyl)-1-methylazetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID126651081
Molecular FormulaC21H24FN3O5S2
Molecular Weight481.57 g/mol
Exact Mass481.11
IUPAC Name4-[2-[4-[(2S,3S)-2-(fluoromethyl)-1-methylazetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCN1C[C@H](C#CC#Cc2cc3c(s2)C(=O)N(CCC(C)(C(=O)NO)S(C)(=O)=O)C3)[C@H]1CF
InChIInChI=1S/C21H24FN3O5S2/c1-21(20(27)23-28,32(3,29)30)8-9-25-13-15-10-16(31-18(15)19(25)26)7-5-4-6-14-12-24(2)17(14)11-22/h10,14,17,28H,8-9,11-13H2,1-3H3,(H,23,27)/t14-,17+,21?/m0/s1
InChIKeyCLAFSNYAFPRPNF-FYNSKXJZSA-N
XLogP0.66
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2S,3S)-2-(fluoromethyl)-1-methylazetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of 4-[2-[4-[(2S,3S)-2-(fluoromethyl)-1-methylazetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 126651081) is 4-[2-[4-[(2S,3S)-2-(fluoromethyl)-1-methylazetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for 4-[2-[4-[(2S,3S)-2-(fluoromethyl)-1-methylazetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for 4-[2-[4-[(2S,3S)-2-(fluoromethyl)-1-methylazetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is CN1C[C@H](C#CC#Cc2cc3c(s2)C(=O)N(CCC(C)(C(=O)NO)S(C)(=O)=O)C3)[C@H]1CF.
What is the InChIKey of 4-[2-[4-[(2S,3S)-2-(fluoromethyl)-1-methylazetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is CLAFSNYAFPRPNF-FYNSKXJZSA-N. The full InChI is InChI=1S/C21H24FN3O5S2/c1-21(20(27)23-28,32(3,29)30)8-9-25-13-15-10-16(31-18(15)19(25)26)7-5-4-6-14-12-24(2)17(14)11-22/h10,14,17,28H,8-9,11-13H2,1-3H3,(H,23,27)/t14-,17+,21?/m0/s1.
What are the key properties of 4-[2-[4-[(2S,3S)-2-(fluoromethyl)-1-methylazetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
4-[2-[4-[(2S,3S)-2-(fluoromethyl)-1-methylazetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 481.57 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2S,3S)-2-(fluoromethyl)-1-methylazetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 126651081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).