[2-(butan-2-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C15H21NO3S — CID 4876898

IUPAC[2-(butan-2-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)NC(=O)COC(=O)c1csc2c1CCCC2
InChIInChI=1S/C15H21NO3S/c1-3-10(2)16-14(17)8-19-15(18)12-9-20-13-7-5-4-6-11(12)13/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyJKFZTRZJBNQNCA-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.70
Rot. Bonds5

About [2-(butan-2-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-(butan-2-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4876898) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is [2-(butan-2-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(butan-2-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4876898
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name[2-(butan-2-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(C)NC(=O)COC(=O)c1csc2c1CCCC2
InChIInChI=1S/C15H21NO3S/c1-3-10(2)16-14(17)8-19-15(18)12-9-20-13-7-5-4-6-11(12)13/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyJKFZTRZJBNQNCA-UHFFFAOYSA-N
XLogP2.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(butan-2-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4282910
[2-Oxo-2-(propan-2-ylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4780707
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate
CID 4043857
[2-(Ethylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2568740
[2-(Methylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2078035
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] thiophene-2-carboxylate
CID 4351139
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4650308
[2-Oxo-2-(2-phenylpropylamino)ethyl] thiophene-2-carboxylate
CID 16332650
Thiophene-2-carboxylic acid (2-methoxy-ethylcarbamoyl)-phenyl-methyl ester
CID 654711
[2-(Cyclohexylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2715204
[2-Oxo-2-(2-phenylethylamino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 16516840
[1-(Cyclopropylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 24235187

Frequently Asked Questions

What is the IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4876898) is [2-(butan-2-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-(butan-2-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-(butan-2-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(C)NC(=O)COC(=O)c1csc2c1CCCC2.
What is the InChIKey of [2-(butan-2-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JKFZTRZJBNQNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-10(2)16-14(17)8-19-15(18)12-9-20-13-7-5-4-6-11(12)13/h9-10H,3-8H2,1-2H3,(H,16,17).
What are the key properties of [2-(butan-2-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-(butan-2-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 295.40 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butan-2-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4876898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).