N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide

C22H26N2O3S — CID 46541644

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCN(C(=O)CN1Cc2ccccc2C(c2ccccc2)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H26N2O3S/c1-23(19-11-12-28(26,27)16-19)22(25)15-24-13-18-9-5-6-10-20(18)21(14-24)17-7-3-2-4-8-17/h2-10,19,21H,11-16H2,1H3
InChIKeyNYKZVONVOMBWKQ-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.28
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide (PubChem CID 46541644) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
PubChem CID46541644
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCN(C(=O)CN1Cc2ccccc2C(c2ccccc2)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H26N2O3S/c1-23(19-11-12-28(26,27)16-19)22(25)15-24-13-18-9-5-6-10-20(18)21(14-24)17-7-3-2-4-8-17/h2-10,19,21H,11-16H2,1H3
InChIKeyNYKZVONVOMBWKQ-UHFFFAOYSA-N
XLogP2.28
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 8025561
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108946053
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 51928652
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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide (CID 46541644) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide is CN(C(=O)CN1Cc2ccccc2C(c2ccccc2)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The InChIKey is NYKZVONVOMBWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-23(19-11-12-28(26,27)16-19)22(25)15-24-13-18-9-5-6-10-20(18)21(14-24)17-7-3-2-4-8-17/h2-10,19,21H,11-16H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide has a molecular weight of 398.53 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide is sourced from PubChem (CID 46541644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).