2-(1,1-dioxothiolan-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide

C15H20N2O3S — CID 63901139

IUPAC2-(1,1-dioxothiolan-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide
SMILESO=C(CC1CCS(=O)(=O)C1)Nc1ccc2c(c1)CNCC2
InChIInChI=1S/C15H20N2O3S/c18-15(7-11-4-6-21(19,20)10-11)17-14-2-1-12-3-5-16-9-13(12)8-14/h1-2,8,11,16H,3-7,9-10H2,(H,17,18)
InChIKeyMOHJZOVJRHGDKX-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.10
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide

2-(1,1-dioxothiolan-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide (PubChem CID 63901139) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide
PubChem CID63901139
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide
SMILESO=C(CC1CCS(=O)(=O)C1)Nc1ccc2c(c1)CNCC2
InChIInChI=1S/C15H20N2O3S/c18-15(7-11-4-6-21(19,20)10-11)17-14-2-1-12-3-5-16-9-13(12)8-14/h1-2,8,11,16H,3-7,9-10H2,(H,17,18)
InChIKeyMOHJZOVJRHGDKX-UHFFFAOYSA-N
XLogP1.10
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopentyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide
CID 63901315
N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55163078
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 43649099
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide
CID 9047493
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
CID 9207165
2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17463040
N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9042682
N-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222844
N-(4-amino-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 61239465
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide
CID 9046010
N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9269904

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide (CID 63901139) is 2-(1,1-dioxothiolan-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide is O=C(CC1CCS(=O)(=O)C1)Nc1ccc2c(c1)CNCC2.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide?
The InChIKey is MOHJZOVJRHGDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-15(7-11-4-6-21(19,20)10-11)17-14-2-1-12-3-5-16-9-13(12)8-14/h1-2,8,11,16H,3-7,9-10H2,(H,17,18).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide?
2-(1,1-dioxothiolan-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide has a molecular weight of 308.40 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide is sourced from PubChem (CID 63901139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).