2-(4-tert-butylphenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide

C25H28N2O4S2 — CID 16930653

IUPAC2-(4-tert-butylphenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2cccs2)CC3)cc1
InChIInChI=1S/C25H28N2O4S2/c1-25(2,3)20-7-10-22(11-8-20)31-17-23(28)26-21-9-6-18-12-13-27(16-19(18)15-21)33(29,30)24-5-4-14-32-24/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,26,28)
InChIKeyQBEDXBBTLBUKFC-UHFFFAOYSA-N
MW484.64 g/mol
LogP4.81
Rot. Bonds6

About 2-(4-tert-butylphenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide

2-(4-tert-butylphenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide (PubChem CID 16930653) has the molecular formula C25H28N2O4S2 and a molecular weight of 484.64 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
PubChem CID16930653
Molecular FormulaC25H28N2O4S2
Molecular Weight484.64 g/mol
Exact Mass484.15
IUPAC Name2-(4-tert-butylphenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2cccs2)CC3)cc1
InChIInChI=1S/C25H28N2O4S2/c1-25(2,3)20-7-10-22(11-8-20)31-17-23(28)26-21-9-6-18-12-13-27(16-19(18)15-21)33(29,30)24-5-4-14-32-24/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,26,28)
InChIKeyQBEDXBBTLBUKFC-UHFFFAOYSA-N
XLogP4.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930664
3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide
CID 16930643
2-(2-chlorophenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930686
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenoxyacetamide
CID 16930705
2-(4-ethoxyphenoxy)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930561
2-(4-ethoxyphenoxy)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930954
2-(3,5-dimethylphenoxy)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930551
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-chlorophenoxy)acetamide
CID 16930706
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide
CID 16930802
4-bromo-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930632
2-(4-tert-butylphenoxy)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16943550
2-(4-chlorophenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930122

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide (CID 16930653) is 2-(4-tert-butylphenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide is CC(C)(C)c1ccc(OCC(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2cccs2)CC3)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide?
The InChIKey is QBEDXBBTLBUKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S2/c1-25(2,3)20-7-10-22(11-8-20)31-17-23(28)26-21-9-6-18-12-13-27(16-19(18)15-21)33(29,30)24-5-4-14-32-24/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,26,28).
What are the key properties of 2-(4-tert-butylphenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide?
2-(4-tert-butylphenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide has a molecular weight of 484.64 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide is sourced from PubChem (CID 16930653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).