2-(2,3-dihydro-1-benzothiophen-6-yloxy)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide

C23H28N2O3S — CID 118279464

IUPAC2-(2,3-dihydro-1-benzothiophen-6-yloxy)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)COc1ccc2c(c1)SCC2)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C23H28N2O3S/c1-24(23(27)16-28-20-8-7-18-10-12-29-22(18)13-20)21(17-5-3-2-4-6-17)15-25-11-9-19(26)14-25/h2-8,13,19,21,26H,9-12,14-16H2,1H3/t19-,21+/m0/s1
InChIKeyAJVSDYXZEUEINS-PZJWPPBQSA-N
MW412.56 g/mol
LogP2.98
Rot. Bonds7

About 2-(2,3-dihydro-1-benzothiophen-6-yloxy)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide

2-(2,3-dihydro-1-benzothiophen-6-yloxy)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide (PubChem CID 118279464) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-6-yloxy)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-6-yloxy)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
PubChem CID118279464
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name2-(2,3-dihydro-1-benzothiophen-6-yloxy)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)COc1ccc2c(c1)SCC2)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C23H28N2O3S/c1-24(23(27)16-28-20-8-7-18-10-12-29-22(18)13-20)21(17-5-3-2-4-6-17)15-25-11-9-19(26)14-25/h2-8,13,19,21,26H,9-12,14-16H2,1H3/t19-,21+/m0/s1
InChIKeyAJVSDYXZEUEINS-PZJWPPBQSA-N
XLogP2.98
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2,3-dihydro-1-benzothiophen-6-yloxy)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-6-yloxy)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-6-yloxy)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide (CID 118279464) is 2-(2,3-dihydro-1-benzothiophen-6-yloxy)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-6-yloxy)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-6-yloxy)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide is CN(C(=O)COc1ccc2c(c1)SCC2)[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-6-yloxy)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The InChIKey is AJVSDYXZEUEINS-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-24(23(27)16-28-20-8-7-18-10-12-29-22(18)13-20)21(17-5-3-2-4-6-17)15-25-11-9-19(26)14-25/h2-8,13,19,21,26H,9-12,14-16H2,1H3/t19-,21+/m0/s1.
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-6-yloxy)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
2-(2,3-dihydro-1-benzothiophen-6-yloxy)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide has a molecular weight of 412.56 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-6-yloxy)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide is sourced from PubChem (CID 118279464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).