[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate

C27H26N2O4S — CID 42106291

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C27H26N2O4S/c1-19-10-12-22(13-11-19)28-25(30)18-34-24-9-5-4-8-23(24)27(32)33-17-26(31)29-15-14-20-6-2-3-7-21(20)16-29/h2-13H,14-18H2,1H3,(H,28,30)
InChIKeyPPLYULHYFVNUJB-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.47
Rot. Bonds7

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 42106291) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID42106291
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C27H26N2O4S/c1-19-10-12-22(13-11-19)28-25(30)18-34-24-9-5-4-8-23(24)27(32)33-17-26(31)29-15-14-20-6-2-3-7-21(20)16-29/h2-13H,14-18H2,1H3,(H,28,30)
InChIKeyPPLYULHYFVNUJB-UHFFFAOYSA-N
XLogP4.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

ethyl 4-[2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 42984173
(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-methylbenzoate
CID 2506553
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 55371166
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 24530255
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 27968156
methyl 1-[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 42966920
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 51673323
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 18777286
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42898915
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine
CID 111098147
2-[2-(4-aminopiperidine-1-carbonyl)phenyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride
CID 119374480

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate (CID 42106291) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate is Cc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is PPLYULHYFVNUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-19-10-12-22(13-11-19)28-25(30)18-34-24-9-5-4-8-23(24)27(32)33-17-26(31)29-15-14-20-6-2-3-7-21(20)16-29/h2-13H,14-18H2,1H3,(H,28,30).
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 474.58 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 42106291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).