tert-butyl (2S)-2-[6-(1-benzothiophen-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate

C24H25NO3S — CID 177094818

IUPACtert-butyl (2S)-2-[6-(1-benzothiophen-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate
SMILESCC[C@@H](C(=O)OC(C)(C)C)N1Cc2cc(-c3csc4ccccc34)ccc2C1=O
InChIInChI=1S/C24H25NO3S/c1-5-20(23(27)28-24(2,3)4)25-13-16-12-15(10-11-17(16)22(25)26)19-14-29-21-9-7-6-8-18(19)21/h6-12,14,20H,5,13H2,1-4H3/t20-/m0/s1
InChIKeyHQHQQDOFSGNNFE-FQEVSTJZSA-N
MW407.54 g/mol
LogP5.64
Rot. Bonds4

About tert-butyl (2S)-2-[6-(1-benzothiophen-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate

tert-butyl (2S)-2-[6-(1-benzothiophen-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate (PubChem CID 177094818) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-(1-benzothiophen-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-(1-benzothiophen-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate
PubChem CID177094818
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Nametert-butyl (2S)-2-[6-(1-benzothiophen-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate
SMILESCC[C@@H](C(=O)OC(C)(C)C)N1Cc2cc(-c3csc4ccccc34)ccc2C1=O
InChIInChI=1S/C24H25NO3S/c1-5-20(23(27)28-24(2,3)4)25-13-16-12-15(10-11-17(16)22(25)26)19-14-29-21-9-7-6-8-18(19)21/h6-12,14,20H,5,13H2,1-4H3/t20-/m0/s1
InChIKeyHQHQQDOFSGNNFE-FQEVSTJZSA-N
XLogP5.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)butanoate
CID 170061360
tert-butyl (2S)-2-[3-oxo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-isoindol-2-yl]butanoate
CID 177094759
tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoate
CID 58412799
tert-butyl (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[3-oxo-6-[(4-phenylphenyl)methyl]-1H-isoindol-2-yl]butanoate
CID 58412801
tert-butyl 5-amino-4-[6-(4-bromo-1-methyl-5-phenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177240672
tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 159945708
tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 171075070
2-[(2S)-1-amino-3-(1-benzothiophen-3-yl)propan-2-yl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one
CID 89499476
methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate
CID 170631434
tert-butyl 2-carbazol-9-ylbutanoate
CID 91602000
tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177341433
tert-butyl (4S)-5-amino-4-[6-(6-amino-3-cyano-4-propyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 166174020

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-(1-benzothiophen-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate?
The IUPAC name of tert-butyl (2S)-2-[6-(1-benzothiophen-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate (CID 177094818) is tert-butyl (2S)-2-[6-(1-benzothiophen-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate.
What is the SMILES notation for tert-butyl (2S)-2-[6-(1-benzothiophen-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate?
The canonical SMILES for tert-butyl (2S)-2-[6-(1-benzothiophen-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate is CC[C@@H](C(=O)OC(C)(C)C)N1Cc2cc(-c3csc4ccccc34)ccc2C1=O.
What is the InChIKey of tert-butyl (2S)-2-[6-(1-benzothiophen-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate?
The InChIKey is HQHQQDOFSGNNFE-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-5-20(23(27)28-24(2,3)4)25-13-16-12-15(10-11-17(16)22(25)26)19-14-29-21-9-7-6-8-18(19)21/h6-12,14,20H,5,13H2,1-4H3/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[6-(1-benzothiophen-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate?
tert-butyl (2S)-2-[6-(1-benzothiophen-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate has a molecular weight of 407.54 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[6-(1-benzothiophen-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate is sourced from PubChem (CID 177094818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).