2-(2-aminoethoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C14H19N3O2S — CID 79478561

IUPAC2-(2-aminoethoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCC1CCc2c(sc(NC(=O)COCCN)c2C#N)C1
InChIInChI=1S/C14H19N3O2S/c1-9-2-3-10-11(7-16)14(20-12(10)6-9)17-13(18)8-19-5-4-15/h9H,2-6,8,15H2,1H3,(H,17,18)
InChIKeyOSZCVQWGSYZNND-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.66
Rot. Bonds5

About 2-(2-aminoethoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-(2-aminoethoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 79478561) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-(2-aminoethoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-(2-aminoethoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
PubChem CID79478561
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-(2-aminoethoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCC1CCc2c(sc(NC(=O)COCCN)c2C#N)C1
InChIInChI=1S/C14H19N3O2S/c1-9-2-3-10-11(7-16)14(20-12(10)6-9)17-13(18)8-19-5-4-15/h9H,2-6,8,15H2,1H3,(H,17,18)
InChIKeyOSZCVQWGSYZNND-UHFFFAOYSA-N
XLogP1.66
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(2-aminoethoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide with MolForge

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Related Compounds

[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] propanoate
CID 7851207
trans-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 11921049
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-oxopentanoate
CID 8613409
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylpentanoate
CID 7848117
5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide
CID 103601665
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7864102
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 673484
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783742
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507527
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837861
3-(aminomethyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide
CID 81084185

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The IUPAC name of 2-(2-aminoethoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 79478561) is 2-(2-aminoethoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.
What is the SMILES notation for 2-(2-aminoethoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The canonical SMILES for 2-(2-aminoethoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is CC1CCc2c(sc(NC(=O)COCCN)c2C#N)C1.
What is the InChIKey of 2-(2-aminoethoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The InChIKey is OSZCVQWGSYZNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-9-2-3-10-11(7-16)14(20-12(10)6-9)17-13(18)8-19-5-4-15/h9H,2-6,8,15H2,1H3,(H,17,18).
What are the key properties of 2-(2-aminoethoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
2-(2-aminoethoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 293.39 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 79478561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).