3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2-[(2-methoxyacetyl)amino]propanamide

C17H19N3O3S — CID 87927162

IUPAC3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2-[(2-methoxyacetyl)amino]propanamide
SMILESCCN(C#N)C(=O)C(Cc1csc2ccccc12)NC(=O)COC
InChIInChI=1S/C17H19N3O3S/c1-3-20(11-18)17(22)14(19-16(21)9-23-2)8-12-10-24-15-7-5-4-6-13(12)15/h4-7,10,14H,3,8-9H2,1-2H3,(H,19,21)
InChIKeyNDKIQGKQOXUMKN-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.90
Rot. Bonds7

About 3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2-[(2-methoxyacetyl)amino]propanamide

3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2-[(2-methoxyacetyl)amino]propanamide (PubChem CID 87927162) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2-[(2-methoxyacetyl)amino]propanamide.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2-[(2-methoxyacetyl)amino]propanamide
PubChem CID87927162
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2-[(2-methoxyacetyl)amino]propanamide
SMILESCCN(C#N)C(=O)C(Cc1csc2ccccc12)NC(=O)COC
InChIInChI=1S/C17H19N3O3S/c1-3-20(11-18)17(22)14(19-16(21)9-23-2)8-12-10-24-15-7-5-4-6-13(12)15/h4-7,10,14H,3,8-9H2,1-2H3,(H,19,21)
InChIKeyNDKIQGKQOXUMKN-UHFFFAOYSA-N
XLogP1.90
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
CID 91033245
N-[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]-3-(chloromethyl)benzamide
CID 87927870
N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-methoxyacetamide
CID 121023374
methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 87926746
methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate
CID 87927140
3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2,2-dimethylpropanamide
CID 87927695
(2S)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2761477
methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride
CID 68769670
3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide
CID 87927479
methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate
CID 116931459
cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 87926752
2-(1-benzothiophen-3-ylmethyl)butanenitrile
CID 116931610

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2-[(2-methoxyacetyl)amino]propanamide?
The IUPAC name of 3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2-[(2-methoxyacetyl)amino]propanamide (CID 87927162) is 3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2-[(2-methoxyacetyl)amino]propanamide.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2-[(2-methoxyacetyl)amino]propanamide?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2-[(2-methoxyacetyl)amino]propanamide is CCN(C#N)C(=O)C(Cc1csc2ccccc12)NC(=O)COC.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2-[(2-methoxyacetyl)amino]propanamide?
The InChIKey is NDKIQGKQOXUMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-3-20(11-18)17(22)14(19-16(21)9-23-2)8-12-10-24-15-7-5-4-6-13(12)15/h4-7,10,14H,3,8-9H2,1-2H3,(H,19,21).
What are the key properties of 3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2-[(2-methoxyacetyl)amino]propanamide?
3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2-[(2-methoxyacetyl)amino]propanamide has a molecular weight of 345.42 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-N-cyano-N-ethyl-2-[(2-methoxyacetyl)amino]propanamide is sourced from PubChem (CID 87927162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).