[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

C20H20ClNO4S — CID 7238095

IUPAC[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESC[C@@H](OC(=O)CCC(=O)c1ccc(Cl)s1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H20ClNO4S/c1-13(20(25)22-11-10-14-4-2-3-5-15(14)12-22)26-19(24)9-6-16(23)17-7-8-18(21)27-17/h2-5,7-8,13H,6,9-12H2,1H3/t13-/m1/s1
InChIKeyVAILYZJLSNCODZ-CYBMUJFWSA-N
MW405.90 g/mol
LogP3.88
Rot. Bonds6

About [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (PubChem CID 7238095) has the molecular formula C20H20ClNO4S and a molecular weight of 405.90 g/mol. Its IUPAC name is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
PubChem CID7238095
Molecular FormulaC20H20ClNO4S
Molecular Weight405.90 g/mol
Exact Mass405.08
IUPAC Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESC[C@@H](OC(=O)CCC(=O)c1ccc(Cl)s1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H20ClNO4S/c1-13(20(25)22-11-10-14-4-2-3-5-15(14)12-22)26-19(24)9-6-16(23)17-7-8-18(21)27-17/h2-5,7-8,13H,6,9-12H2,1H3/t13-/m1/s1
InChIKeyVAILYZJLSNCODZ-CYBMUJFWSA-N
XLogP3.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7583491
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824720
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367799
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 2109624
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238161
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238128
[(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] 2,3,6-trichlorobenzoate
CID 7170414
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 7904588
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 8578775
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 7787541
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727408

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (CID 7238095) is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is C[C@@H](OC(=O)CCC(=O)c1ccc(Cl)s1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The InChIKey is VAILYZJLSNCODZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20ClNO4S/c1-13(20(25)22-11-10-14-4-2-3-5-15(14)12-22)26-19(24)9-6-16(23)17-7-8-18(21)27-17/h2-5,7-8,13H,6,9-12H2,1H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate has a molecular weight of 405.90 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 7238095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).