methyl 3-[[(1R)-2-acetyl-3-oxo-1H-isoindol-1-yl]methylsulfonyl]thiophene-2-carboxylate

C17H15NO6S2 — CID 134960555

IUPACmethyl 3-[[(1R)-2-acetyl-3-oxo-1H-isoindol-1-yl]methylsulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)C[C@H]1c2ccccc2C(=O)N1C(C)=O
InChIInChI=1S/C17H15NO6S2/c1-10(19)18-13(11-5-3-4-6-12(11)16(18)20)9-26(22,23)14-7-8-25-15(14)17(21)24-2/h3-8,13H,9H2,1-2H3/t13-/m0/s1
InChIKeyZJYATEHXFBCOIH-ZDUSSCGKSA-N
MW393.44 g/mol
LogP2.05
Rot. Bonds4

About methyl 3-[[(1R)-2-acetyl-3-oxo-1H-isoindol-1-yl]methylsulfonyl]thiophene-2-carboxylate

methyl 3-[[(1R)-2-acetyl-3-oxo-1H-isoindol-1-yl]methylsulfonyl]thiophene-2-carboxylate (PubChem CID 134960555) has the molecular formula C17H15NO6S2 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 3-[[(1R)-2-acetyl-3-oxo-1H-isoindol-1-yl]methylsulfonyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(1R)-2-acetyl-3-oxo-1H-isoindol-1-yl]methylsulfonyl]thiophene-2-carboxylate
PubChem CID134960555
Molecular FormulaC17H15NO6S2
Molecular Weight393.44 g/mol
Exact Mass393.03
IUPAC Namemethyl 3-[[(1R)-2-acetyl-3-oxo-1H-isoindol-1-yl]methylsulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)C[C@H]1c2ccccc2C(=O)N1C(C)=O
InChIInChI=1S/C17H15NO6S2/c1-10(19)18-13(11-5-3-4-6-12(11)16(18)20)9-26(22,23)14-7-8-25-15(14)17(21)24-2/h3-8,13H,9H2,1-2H3/t13-/m0/s1
InChIKeyZJYATEHXFBCOIH-ZDUSSCGKSA-N
XLogP2.05
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R)-2-acetyl-3-oxo-1H-isoindol-1-yl]methylsulfonyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(1R)-2-acetyl-3-oxo-1H-isoindol-1-yl]methylsulfonyl]thiophene-2-carboxylate (CID 134960555) is methyl 3-[[(1R)-2-acetyl-3-oxo-1H-isoindol-1-yl]methylsulfonyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(1R)-2-acetyl-3-oxo-1H-isoindol-1-yl]methylsulfonyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(1R)-2-acetyl-3-oxo-1H-isoindol-1-yl]methylsulfonyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)C[C@H]1c2ccccc2C(=O)N1C(C)=O.
What is the InChIKey of methyl 3-[[(1R)-2-acetyl-3-oxo-1H-isoindol-1-yl]methylsulfonyl]thiophene-2-carboxylate?
The InChIKey is ZJYATEHXFBCOIH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H15NO6S2/c1-10(19)18-13(11-5-3-4-6-12(11)16(18)20)9-26(22,23)14-7-8-25-15(14)17(21)24-2/h3-8,13H,9H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl 3-[[(1R)-2-acetyl-3-oxo-1H-isoindol-1-yl]methylsulfonyl]thiophene-2-carboxylate?
methyl 3-[[(1R)-2-acetyl-3-oxo-1H-isoindol-1-yl]methylsulfonyl]thiophene-2-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R)-2-acetyl-3-oxo-1H-isoindol-1-yl]methylsulfonyl]thiophene-2-carboxylate is sourced from PubChem (CID 134960555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).