2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide

C18H22N2O4S — CID 94393859

IUPAC2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N[C@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C18H22N2O4S/c1-13(21)20-9-7-14-5-3-4-6-15(14)16(20)11-17(22)19-18(2)8-10-25(23,24)12-18/h3-7,9,16H,8,10-12H2,1-2H3,(H,19,22)/t16-,18+/m0/s1
InChIKeyXXHOQFDFCBTQGB-FUHWJXTLSA-N
MW362.45 g/mol
LogP1.64
Rot. Bonds3

About 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 94393859) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
PubChem CID94393859
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N[C@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C18H22N2O4S/c1-13(21)20-9-7-14-5-3-4-6-15(14)16(20)11-17(22)19-18(2)8-10-25(23,24)12-18/h3-7,9,16H,8,10-12H2,1-2H3,(H,19,22)/t16-,18+/m0/s1
InChIKeyXXHOQFDFCBTQGB-FUHWJXTLSA-N
XLogP1.64
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (CID 94393859) is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N[C@]1(C)CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is XXHOQFDFCBTQGB-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-13(21)20-9-7-14-5-3-4-6-15(14)16(20)11-17(22)19-18(2)8-10-25(23,24)12-18/h3-7,9,16H,8,10-12H2,1-2H3,(H,19,22)/t16-,18+/m0/s1.
What are the key properties of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 362.45 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 94393859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).