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

C21H24FN3O5S2 — CID 137440894

IUPAC(2R)-4-[2-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCN1Cc2cc(C#CC#CC3CN(CCF)C3)sc2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H24FN3O5S2/c1-21(20(27)23-28,32(2,29)30)7-9-25-14-16-11-17(31-18(16)19(25)26)6-4-3-5-15-12-24(13-15)10-8-22/h11,15,28H,7-10,12-14H2,1-2H3,(H,23,27)/t21-/m1/s1
InChIKeyVXEYPHBUHWJKPM-OAQYLSRUSA-N
MW481.57 g/mol
LogP0.66
Rot. Bonds7

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

(2R)-4-[2-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 137440894) has the molecular formula C21H24FN3O5S2 and a molecular weight of 481.57 g/mol. Its IUPAC name is (2R)-4-[2-[4-[1-(2-fluoroethyl)azetidin-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 Name(2R)-4-[2-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID137440894
Molecular FormulaC21H24FN3O5S2
Molecular Weight481.57 g/mol
Exact Mass481.11
IUPAC Name(2R)-4-[2-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCN1Cc2cc(C#CC#CC3CN(CCF)C3)sc2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H24FN3O5S2/c1-21(20(27)23-28,32(2,29)30)7-9-25-14-16-11-17(31-18(16)19(25)26)6-4-3-5-15-12-24(13-15)10-8-22/h11,15,28H,7-10,12-14H2,1-2H3,(H,23,27)/t21-/m1/s1
InChIKeyVXEYPHBUHWJKPM-OAQYLSRUSA-N
XLogP0.66
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
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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Related Compounds

N-hydroxy-4-[2-[4-[1-(2-hydroxyethyl)azetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methyl-2-methylsulfonylbutanamide
CID 137440942
N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-oxo-2-[4-[1-[(3R)-oxolan-3-yl]azetidin-3-yl]buta-1,3-diynyl]-4H-thieno[2,3-c]pyrrol-5-yl]butanamide
CID 137440912
N-hydroxy-4-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methyl-2-methylsulfonylbutanamide
CID 137440982
(2R)-N-hydroxy-4-[6-(5-hydroxy-5-methylhexa-1,3-diynyl)-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 155537349
4-[6-[4-[1-(deuteriomethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 135315772
(2R)-N-hydroxy-2-methyl-4-[6-[4-(1-methylpiperidin-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methylsulfonylbutanamide
CID 135315374
2-methylsulfonyl-4-[6-oxo-2-[4-[1-[(3S)-oxolan-3-yl]azetidin-3-yl]buta-1,3-diynyl]-4H-thieno[2,3-c]pyrrol-5-yl]butanamide
CID 126651325
4-[6-(4-ethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 137359602
N-hydroxy-4-[6-[4-[1-(3-hydroxypropyl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 139578380
4-[6-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 155129171
[(1R,2R)-1-fluoro-2-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl dihydrogen phosphate
CID 135306917
N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[4-[(1R,2R)-2-(morpholin-4-ylmethyl)cyclopropyl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide
CID 135315423

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-[4-[1-(2-fluoroethyl)azetidin-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 (2R)-4-[2-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 137440894) is (2R)-4-[2-[4-[1-(2-fluoroethyl)azetidin-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 (2R)-4-[2-[4-[1-(2-fluoroethyl)azetidin-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 (2R)-4-[2-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is C[C@@](CCN1Cc2cc(C#CC#CC3CN(CCF)C3)sc2C1=O)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-4-[2-[4-[1-(2-fluoroethyl)azetidin-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 VXEYPHBUHWJKPM-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H24FN3O5S2/c1-21(20(27)23-28,32(2,29)30)7-9-25-14-16-11-17(31-18(16)19(25)26)6-4-3-5-15-12-24(13-15)10-8-22/h11,15,28H,7-10,12-14H2,1-2H3,(H,23,27)/t21-/m1/s1.
What are the key properties of (2R)-4-[2-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
(2R)-4-[2-[4-[1-(2-fluoroethyl)azetidin-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, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-[4-[1-(2-fluoroethyl)azetidin-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 137440894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).