[1-[[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate

C17H21NO4S — CID 99980235

IUPAC[1-[[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)NC[C@](C)(O)c1cc2ccccc2s1
InChIInChI=1S/C17H21NO4S/c1-11(19)22-16(2,3)15(20)18-10-17(4,21)14-9-12-7-5-6-8-13(12)23-14/h5-9,21H,10H2,1-4H3,(H,18,20)/t17-/m0/s1
InChIKeyOTVFTADRQUZAEZ-KRWDZBQOSA-N
MW335.43 g/mol
LogP2.57
Rot. Bonds5

About [1-[[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate

[1-[[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 99980235) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is [1-[[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID99980235
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name[1-[[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)NC[C@](C)(O)c1cc2ccccc2s1
InChIInChI=1S/C17H21NO4S/c1-11(19)22-16(2,3)15(20)18-10-17(4,21)14-9-12-7-5-6-8-13(12)23-14/h5-9,21H,10H2,1-4H3,(H,18,20)/t17-/m0/s1
InChIKeyOTVFTADRQUZAEZ-KRWDZBQOSA-N
XLogP2.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate with MolForge

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Related Compounds

N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-3-(2-fluorophenyl)propanamide
CID 86263988
N-({5-[(R)-hydroxyphenylmethyl]-2-thienyl}methyl)ethoxyacetamide
CID 99882756
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)tetrahydrofuran-3-carboxamide
CID 86263991
N-[(S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]2,2-dimethylpropionamide
CID 99979804
N-[(S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl](benzylthio)acetamide
CID 99980026
N-[(S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]3-(phenylthio)propionamide
CID 99980040
2-[(S)-1-hydroxy-1-methyl-2-(N-cyclopentylcarbamoylcarbonylamino)ethyl]-1-benzothiophene
CID 99980588
(S)-2-(1-benzothiophen-2-yl)-1-[3-(2-methoxyethyl)ureido]-2-propanol
CID 99980743
1-methyl-1-[N-(R)-2-(1-benzothiophen-3-yl)-2-hydroxyethylcarbamoyl]ethyl acetate
CID 100725474
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]cyclobutanecarboxamide
CID 99979801
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-cyclopropylacetamide
CID 99980221
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-2-(4-fluorophenyl)acetamide
CID 86263945

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate (CID 99980235) is [1-[[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)NC[C@](C)(O)c1cc2ccccc2s1.
What is the InChIKey of [1-[[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is OTVFTADRQUZAEZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-11(19)22-16(2,3)15(20)18-10-17(4,21)14-9-12-7-5-6-8-13(12)23-14/h5-9,21H,10H2,1-4H3,(H,18,20)/t17-/m0/s1.
What are the key properties of [1-[[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate?
[1-[[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 335.43 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 99980235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).