[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate

C20H18N2O3S2 — CID 9129307

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
SMILESO=C(Cc1csc(-c2ccsc2)n1)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H18N2O3S2/c23-18(22-7-5-14-3-1-2-4-15(14)10-22)11-25-19(24)9-17-13-27-20(21-17)16-6-8-26-12-16/h1-4,6,8,12-13H,5,7,9-11H2
InChIKeyMJTGZDRWMUKDMI-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.54
Rot. Bonds5

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate (PubChem CID 9129307) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
PubChem CID9129307
Molecular FormulaC20H18N2O3S2
Molecular Weight398.51 g/mol
Exact Mass398.08
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
SMILESO=C(Cc1csc(-c2ccsc2)n1)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H18N2O3S2/c23-18(22-7-5-14-3-1-2-4-15(14)10-22)11-25-19(24)9-17-13-27-20(21-17)16-6-8-26-12-16/h1-4,6,8,12-13H,5,7,9-11H2
InChIKeyMJTGZDRWMUKDMI-UHFFFAOYSA-N
XLogP3.54
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 38385321
(2-amino-2-oxoethyl) 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129066
[2-(1-adamantyl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129451
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130865
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130290
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130912
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7725005
(2-nitrophenyl)methyl 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129682
2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 94761073
1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-5-one
CID 62047463
[2-(4-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129152
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate
CID 55459920

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate (CID 9129307) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate is O=C(Cc1csc(-c2ccsc2)n1)OCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
The InChIKey is MJTGZDRWMUKDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S2/c23-18(22-7-5-14-3-1-2-4-15(14)10-22)11-25-19(24)9-17-13-27-20(21-17)16-6-8-26-12-16/h1-4,6,8,12-13H,5,7,9-11H2.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate has a molecular weight of 398.51 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 9129307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).