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

C23H26FN3O5S2 — CID 137440899

IUPAC4-[2-[4-[(1S,2S)-2-[(3-fluoroazetidin-1-yl)methyl]cyclopropyl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCN1Cc2cc(C#CC#C[C@H]3C[C@@H]3CN3CC(F)C3)sc2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C23H26FN3O5S2/c1-23(22(29)25-30,34(2,31)32)7-8-27-12-17-10-19(33-20(17)21(27)28)6-4-3-5-15-9-16(15)11-26-13-18(24)14-26/h10,15-16,18,30H,7-9,11-14H2,1-2H3,(H,25,29)/t15-,16+,23?/m0/s1
InChIKeyFDAUNPMUYLCVIN-PLRGMUQMSA-N
MW507.61 g/mol
LogP1.05
Rot. Bonds7

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

4-[2-[4-[(1S,2S)-2-[(3-fluoroazetidin-1-yl)methyl]cyclopropyl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 137440899) has the molecular formula C23H26FN3O5S2 and a molecular weight of 507.61 g/mol. Its IUPAC name is 4-[2-[4-[(1S,2S)-2-[(3-fluoroazetidin-1-yl)methyl]cyclopropyl]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-[(1S,2S)-2-[(3-fluoroazetidin-1-yl)methyl]cyclopropyl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID137440899
Molecular FormulaC23H26FN3O5S2
Molecular Weight507.61 g/mol
Exact Mass507.13
IUPAC Name4-[2-[4-[(1S,2S)-2-[(3-fluoroazetidin-1-yl)methyl]cyclopropyl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCN1Cc2cc(C#CC#C[C@H]3C[C@@H]3CN3CC(F)C3)sc2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C23H26FN3O5S2/c1-23(22(29)25-30,34(2,31)32)7-8-27-12-17-10-19(33-20(17)21(27)28)6-4-3-5-15-9-16(15)11-26-13-18(24)14-26/h10,15-16,18,30H,7-9,11-14H2,1-2H3,(H,25,29)/t15-,16+,23?/m0/s1
InChIKeyFDAUNPMUYLCVIN-PLRGMUQMSA-N
XLogP1.05
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 51.05
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-[(1S,2S)-2-[(3-fluoroazetidin-1-yl)methyl]cyclopropyl]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-[(1S,2S)-2-[(3-fluoroazetidin-1-yl)methyl]cyclopropyl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 137440899) is 4-[2-[4-[(1S,2S)-2-[(3-fluoroazetidin-1-yl)methyl]cyclopropyl]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-[(1S,2S)-2-[(3-fluoroazetidin-1-yl)methyl]cyclopropyl]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-[(1S,2S)-2-[(3-fluoroazetidin-1-yl)methyl]cyclopropyl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is CC(CCN1Cc2cc(C#CC#C[C@H]3C[C@@H]3CN3CC(F)C3)sc2C1=O)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of 4-[2-[4-[(1S,2S)-2-[(3-fluoroazetidin-1-yl)methyl]cyclopropyl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is FDAUNPMUYLCVIN-PLRGMUQMSA-N. The full InChI is InChI=1S/C23H26FN3O5S2/c1-23(22(29)25-30,34(2,31)32)7-8-27-12-17-10-19(33-20(17)21(27)28)6-4-3-5-15-9-16(15)11-26-13-18(24)14-26/h10,15-16,18,30H,7-9,11-14H2,1-2H3,(H,25,29)/t15-,16+,23?/m0/s1.
What are the key properties of 4-[2-[4-[(1S,2S)-2-[(3-fluoroazetidin-1-yl)methyl]cyclopropyl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
4-[2-[4-[(1S,2S)-2-[(3-fluoroazetidin-1-yl)methyl]cyclopropyl]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 507.61 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(1S,2S)-2-[(3-fluoroazetidin-1-yl)methyl]cyclopropyl]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 137440899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).