2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(thiophen-2-ylsulfonylamino)phenyl]acetamide

C23H21N3O4S2 — CID 43067104

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(thiophen-2-ylsulfonylamino)phenyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C23H21N3O4S2/c1-16(27)26-13-12-17-7-2-3-8-18(17)21(26)15-22(28)24-19-9-4-5-10-20(19)25-32(29,30)23-11-6-14-31-23/h2-14,21,25H,15H2,1H3,(H,24,28)
InChIKeyNETXTSKJSMSMCV-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.45
Rot. Bonds6

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(thiophen-2-ylsulfonylamino)phenyl]acetamide

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(thiophen-2-ylsulfonylamino)phenyl]acetamide (PubChem CID 43067104) has the molecular formula C23H21N3O4S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(thiophen-2-ylsulfonylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(thiophen-2-ylsulfonylamino)phenyl]acetamide
PubChem CID43067104
Molecular FormulaC23H21N3O4S2
Molecular Weight467.57 g/mol
Exact Mass467.10
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(thiophen-2-ylsulfonylamino)phenyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C23H21N3O4S2/c1-16(27)26-13-12-17-7-2-3-8-18(17)21(26)15-22(28)24-19-9-4-5-10-20(19)25-32(29,30)23-11-6-14-31-23/h2-14,21,25H,15H2,1H3,(H,24,28)
InChIKeyNETXTSKJSMSMCV-UHFFFAOYSA-N
XLogP4.45
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 29370303
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dichlorophenyl)acetamide
CID 51229591
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 25325947
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methyl-4-phenylphenyl)acetamide
CID 51938055
2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-benzylbenzamide
CID 43052968
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 40939778
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 9072708
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(1H-indazol-7-yl)acetamide
CID 34202769
4-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]benzamide
CID 26009427
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]acetamide
CID 51936199
4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide
CID 17478920

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(thiophen-2-ylsulfonylamino)phenyl]acetamide?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(thiophen-2-ylsulfonylamino)phenyl]acetamide (CID 43067104) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(thiophen-2-ylsulfonylamino)phenyl]acetamide.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(thiophen-2-ylsulfonylamino)phenyl]acetamide?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(thiophen-2-ylsulfonylamino)phenyl]acetamide is CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccccc1NS(=O)(=O)c1cccs1.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(thiophen-2-ylsulfonylamino)phenyl]acetamide?
The InChIKey is NETXTSKJSMSMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S2/c1-16(27)26-13-12-17-7-2-3-8-18(17)21(26)15-22(28)24-19-9-4-5-10-20(19)25-32(29,30)23-11-6-14-31-23/h2-14,21,25H,15H2,1H3,(H,24,28).
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(thiophen-2-ylsulfonylamino)phenyl]acetamide?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(thiophen-2-ylsulfonylamino)phenyl]acetamide has a molecular weight of 467.57 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(thiophen-2-ylsulfonylamino)phenyl]acetamide is sourced from PubChem (CID 43067104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).