[1-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-methyl-1-oxopropan-2-yl] acetate

C16H19NO4S — CID 100725474

IUPAC[1-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)NC[C@H](O)c1csc2ccccc12
InChIInChI=1S/C16H19NO4S/c1-10(18)21-16(2,3)15(20)17-8-13(19)12-9-22-14-7-5-4-6-11(12)14/h4-7,9,13,19H,8H2,1-3H3,(H,17,20)/t13-/m0/s1
InChIKeyFSYSOCUQBFLPNY-ZDUSSCGKSA-N
MW321.40 g/mol
LogP2.39
Rot. Bonds5

About [1-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-methyl-1-oxopropan-2-yl] acetate

[1-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 100725474) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is [1-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID100725474
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name[1-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)NC[C@H](O)c1csc2ccccc12
InChIInChI=1S/C16H19NO4S/c1-10(18)21-16(2,3)15(20)17-8-13(19)12-9-22-14-7-5-4-6-11(12)14/h4-7,9,13,19H,8H2,1-3H3,(H,17,20)/t13-/m0/s1
InChIKeyFSYSOCUQBFLPNY-ZDUSSCGKSA-N
XLogP2.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-methyl-1-oxopropan-2-yl] acetate (CID 100725474) is [1-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)NC[C@H](O)c1csc2ccccc12.
What is the InChIKey of [1-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is FSYSOCUQBFLPNY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-10(18)21-16(2,3)15(20)17-8-13(19)12-9-22-14-7-5-4-6-11(12)14/h4-7,9,13,19H,8H2,1-3H3,(H,17,20)/t13-/m0/s1.
What are the key properties of [1-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-methyl-1-oxopropan-2-yl] acetate?
[1-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 321.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 100725474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).