tert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

C24H24N2O3S — CID 10574157

IUPACtert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCc2cc(C#Cc3ccc(C(N)=S)cc3)ccc2C1=O
InChIInChI=1S/C24H24N2O3S/c1-24(2,3)29-21(27)15-26-13-12-19-14-17(8-11-20(19)23(26)28)5-4-16-6-9-18(10-7-16)22(25)30/h6-11,14H,12-13,15H2,1-3H3,(H2,25,30)
InChIKeyVJEBZYRCDXIMBY-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.06
Rot. Bonds3

About tert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

tert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (PubChem CID 10574157) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is tert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
PubChem CID10574157
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Nametert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCc2cc(C#Cc3ccc(C(N)=S)cc3)ccc2C1=O
InChIInChI=1S/C24H24N2O3S/c1-24(2,3)29-21(27)15-26-13-12-19-14-17(8-11-20(19)23(26)28)5-4-16-6-9-18(10-7-16)22(25)30/h6-11,14H,12-13,15H2,1-3H3,(H2,25,30)
InChIKeyVJEBZYRCDXIMBY-UHFFFAOYSA-N
XLogP3.06
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10763865
tert-butyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10550158
tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate
CID 10811316
2-(2-oxo-2-piperidin-1-ylethyl)-6-(2-phenylethynyl)-3,4-dihydroisoquinolin-1-one
CID 58073619
tert-butyl 2-[7-[[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate
CID 10577968
tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10739260
2-[6-[2-(3-carbamimidoylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 15483872
tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]acetate
CID 171508905
ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 89240022
2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide
CID 163371643
methyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]acetate
CID 87323388
ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 142613401

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (CID 10574157) is tert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is CC(C)(C)OC(=O)CN1CCc2cc(C#Cc3ccc(C(N)=S)cc3)ccc2C1=O.
What is the InChIKey of tert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The InChIKey is VJEBZYRCDXIMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-24(2,3)29-21(27)15-26-13-12-19-14-17(8-11-20(19)23(26)28)5-4-16-6-9-18(10-7-16)22(25)30/h6-11,14H,12-13,15H2,1-3H3,(H2,25,30).
What are the key properties of tert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
tert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate has a molecular weight of 420.53 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is sourced from PubChem (CID 10574157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).