2-(1-benzothiophen-3-yl)-N-(2,2-dimethoxyethyl)-N-ethylacetamide

C16H21NO3S — CID 136559478

IUPAC2-(1-benzothiophen-3-yl)-N-(2,2-dimethoxyethyl)-N-ethylacetamide
SMILESCCN(CC(OC)OC)C(=O)Cc1csc2ccccc12
InChIInChI=1S/C16H21NO3S/c1-4-17(10-16(19-2)20-3)15(18)9-12-11-21-14-8-6-5-7-13(12)14/h5-8,11,16H,4,9-10H2,1-3H3
InChIKeyFOLPMEUXJGVFRM-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.91
Rot. Bonds7

About 2-(1-benzothiophen-3-yl)-N-(2,2-dimethoxyethyl)-N-ethylacetamide

2-(1-benzothiophen-3-yl)-N-(2,2-dimethoxyethyl)-N-ethylacetamide (PubChem CID 136559478) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-N-(2,2-dimethoxyethyl)-N-ethylacetamide.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-N-(2,2-dimethoxyethyl)-N-ethylacetamide
PubChem CID136559478
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name2-(1-benzothiophen-3-yl)-N-(2,2-dimethoxyethyl)-N-ethylacetamide
SMILESCCN(CC(OC)OC)C(=O)Cc1csc2ccccc12
InChIInChI=1S/C16H21NO3S/c1-4-17(10-16(19-2)20-3)15(18)9-12-11-21-14-8-6-5-7-13(12)14/h5-8,11,16H,4,9-10H2,1-3H3
InChIKeyFOLPMEUXJGVFRM-UHFFFAOYSA-N
XLogP2.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzothiophen-3-yl)-4,4-dimethoxybutane-1,2-dione
CID 90092478
1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-one
CID 105084973
4-(1-benzothiophen-3-yl)-N-ethyl-N-(2-hydroxyethyl)butanamide
CID 109468303
1-(1-benzothiophen-3-yl)-3-propylhexan-2-one
CID 114965645
methyl 3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanoate
CID 62111485
1-(1-benzothiophen-3-yl)-4-(2-methoxyethoxy)butan-2-one
CID 102927339
methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride
CID 68769670
3-[1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid
CID 62827586
N-(1-benzothiophen-3-ylmethyl)-N,4-dimethylpentanamide
CID 86990643
methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate
CID 116931459
6-(1-benzothiophen-3-yl)hexane-2,3,5-trione
CID 59961659
N-(4-aminocyclohexyl)-2-(1-benzothiophen-3-yl)-N-methylacetamide;hydrochloride
CID 154578112

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-N-(2,2-dimethoxyethyl)-N-ethylacetamide?
The IUPAC name of 2-(1-benzothiophen-3-yl)-N-(2,2-dimethoxyethyl)-N-ethylacetamide (CID 136559478) is 2-(1-benzothiophen-3-yl)-N-(2,2-dimethoxyethyl)-N-ethylacetamide.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-N-(2,2-dimethoxyethyl)-N-ethylacetamide?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-N-(2,2-dimethoxyethyl)-N-ethylacetamide is CCN(CC(OC)OC)C(=O)Cc1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-N-(2,2-dimethoxyethyl)-N-ethylacetamide?
The InChIKey is FOLPMEUXJGVFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-4-17(10-16(19-2)20-3)15(18)9-12-11-21-14-8-6-5-7-13(12)14/h5-8,11,16H,4,9-10H2,1-3H3.
What are the key properties of 2-(1-benzothiophen-3-yl)-N-(2,2-dimethoxyethyl)-N-ethylacetamide?
2-(1-benzothiophen-3-yl)-N-(2,2-dimethoxyethyl)-N-ethylacetamide has a molecular weight of 307.42 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-N-(2,2-dimethoxyethyl)-N-ethylacetamide is sourced from PubChem (CID 136559478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).