2-[(2S)-1-amino-3-(1-benzothiophen-3-yl)propan-2-yl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one

C23H22N4OS — CID 89499476

IUPAC2-[(2S)-1-amino-3-(1-benzothiophen-3-yl)propan-2-yl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one
SMILESCn1nccc1-c1ccc2c(c1)CN([C@H](CN)Cc1csc3ccccc13)C2=O
InChIInChI=1S/C23H22N4OS/c1-26-21(8-9-25-26)15-6-7-20-16(10-15)13-27(23(20)28)18(12-24)11-17-14-29-22-5-3-2-4-19(17)22/h2-10,14,18H,11-13,24H2,1H3/t18-/m0/s1
InChIKeyRILSYSSZBSYKCZ-SFHVURJKSA-N
MW402.52 g/mol
LogP3.83
Rot. Bonds5

About 2-[(2S)-1-amino-3-(1-benzothiophen-3-yl)propan-2-yl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one

2-[(2S)-1-amino-3-(1-benzothiophen-3-yl)propan-2-yl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one (PubChem CID 89499476) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[(2S)-1-amino-3-(1-benzothiophen-3-yl)propan-2-yl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2S)-1-amino-3-(1-benzothiophen-3-yl)propan-2-yl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one
PubChem CID89499476
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name2-[(2S)-1-amino-3-(1-benzothiophen-3-yl)propan-2-yl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one
SMILESCn1nccc1-c1ccc2c(c1)CN([C@H](CN)Cc1csc3ccccc13)C2=O
InChIInChI=1S/C23H22N4OS/c1-26-21(8-9-25-26)15-6-7-20-16(10-15)13-27(23(20)28)18(12-24)11-17-14-29-22-5-3-2-4-19(17)22/h2-10,14,18H,11-13,24H2,1H3/t18-/m0/s1
InChIKeyRILSYSSZBSYKCZ-SFHVURJKSA-N
XLogP3.83
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-amino-3-cyclopropylpropan-2-yl)-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one
CID 123204374
2-[(2R)-3-(3,5-difluorophenyl)-2-[6-(2-methylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]propyl]isoindole-1,3-dione
CID 89499792
2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1-methyl-4-naphthalen-1-ylpyrazol-5-yl)-3H-isoindol-1-one
CID 71555632
2-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1,4-dimethylpyrazol-5-yl)-3H-isoindol-1-one
CID 78110430
3-[(2S)-3-amino-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]propyl]benzonitrile
CID 71554880
tert-butyl (2S)-2-[6-(1-benzothiophen-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate
CID 177094818
2-(1-benzothiophen-3-yl)-1-(2,5-dimethylpyrazol-3-yl)ethanamine
CID 105116784
2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(2-methoxy-3-pyridinyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
CID 71555702
1-(1-benzofuran-2-yl)-2-(1-benzothiophen-3-yl)ethanamine
CID 63738304
2-amino-3-(1-benzothiophen-3-yl)propanal
CID 23504453
3-(1-benzothiophen-3-yl)-2-phenylpropan-1-amine
CID 65429469
2-[(2S)-3-(3,5-difluorophenyl)-2-[6-(4-iodo-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]propyl]isoindole-1,3-dione
CID 89499760

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-amino-3-(1-benzothiophen-3-yl)propan-2-yl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(2S)-1-amino-3-(1-benzothiophen-3-yl)propan-2-yl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one (CID 89499476) is 2-[(2S)-1-amino-3-(1-benzothiophen-3-yl)propan-2-yl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2S)-1-amino-3-(1-benzothiophen-3-yl)propan-2-yl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(2S)-1-amino-3-(1-benzothiophen-3-yl)propan-2-yl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one is Cn1nccc1-c1ccc2c(c1)CN([C@H](CN)Cc1csc3ccccc13)C2=O.
What is the InChIKey of 2-[(2S)-1-amino-3-(1-benzothiophen-3-yl)propan-2-yl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one?
The InChIKey is RILSYSSZBSYKCZ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-26-21(8-9-25-26)15-6-7-20-16(10-15)13-27(23(20)28)18(12-24)11-17-14-29-22-5-3-2-4-19(17)22/h2-10,14,18H,11-13,24H2,1H3/t18-/m0/s1.
What are the key properties of 2-[(2S)-1-amino-3-(1-benzothiophen-3-yl)propan-2-yl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one?
2-[(2S)-1-amino-3-(1-benzothiophen-3-yl)propan-2-yl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one has a molecular weight of 402.52 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-amino-3-(1-benzothiophen-3-yl)propan-2-yl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 89499476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).