[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate

C23H28N2O4S — CID 46676894

IUPAC[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)OC(C)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H28N2O4S/c1-14-12-18(24-22(28)23(3,4)5)30-19(14)21(27)29-15(2)20(26)25-11-10-16-8-6-7-9-17(16)13-25/h6-9,12,15H,10-11,13H2,1-5H3,(H,24,28)
InChIKeyDCGQKVYJRFOOPO-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.17
Rot. Bonds4

About [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate

[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate (PubChem CID 46676894) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
PubChem CID46676894
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)OC(C)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H28N2O4S/c1-14-12-18(24-22(28)23(3,4)5)30-19(14)21(27)29-15(2)20(26)25-11-10-16-8-6-7-9-17(16)13-25/h6-9,12,15H,10-11,13H2,1-5H3,(H,24,28)
InChIKeyDCGQKVYJRFOOPO-UHFFFAOYSA-N
XLogP4.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-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

[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 43047797
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824720
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062306
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797918
N-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
CID 30455801
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 7760002
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7844438
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777094
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612271
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170414
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7766907
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 7904588

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate (CID 46676894) is [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate is Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)OC(C)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is DCGQKVYJRFOOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-14-12-18(24-22(28)23(3,4)5)30-19(14)21(27)29-15(2)20(26)25-11-10-16-8-6-7-9-17(16)13-25/h6-9,12,15H,10-11,13H2,1-5H3,(H,24,28).
What are the key properties of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 428.55 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 46676894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).