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

C23H27N3O6S2 — CID 137440912

About 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

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 (PubChem CID 137440912) has the molecular formula C23H27N3O6S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 137440912
• Molecular Formula: C23H27N3O6S2
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.13
• IUPAC Name: 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
• SMILES: CC(CCN1Cc2cc(C#CC#CC3CN([C@@H]4CCOC4)C3)sc2C1=O)(C(=O)NO)S(C)(=O)=O
• InChI: InChI=1S/C23H27N3O6S2/c1-23(22(28)24-29,34(2,30)31)8-9-25-14-17-11-19(33-20(17)21(25)27)6-4-3-5-16-12-26(13-16)18-7-10-32-15-18/h11,16,18,29H,7-10,12-15H2,1-2H3,(H,24,28)/t18-,23?/m1/s1
• InChIKey: ILHGHVVTMKNGCA-FKSKYRLFSA-N
• XLogP: 0.48
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(CCN1Cc2cc(C#CC#CC3CN([C@@H]4CCOC4)C3)sc2C1=O)(C(=O)NO)S(C)(=O)=O.

What is the InChIKey of 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?

The InChIKey is ILHGHVVTMKNGCA-FKSKYRLFSA-N. The full InChI is InChI=1S/C23H27N3O6S2/c1-23(22(28)24-29,34(2,30)31)8-9-25-14-17-11-19(33-20(17)21(25)27)6-4-3-5-16-12-26(13-16)18-7-10-32-15-18/h11,16,18,29H,7-10,12-15H2,1-2H3,(H,24,28)/t18-,23?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 505.62 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 137440912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).