N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

C15H21N2O3S+ — CID 8896810

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESO=C(C[NH+]1CCc2ccccc2C1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N2O3S/c18-15(16-14-6-8-21(19,20)11-14)10-17-7-5-12-3-1-2-4-13(12)9-17/h1-4,14H,5-11H2,(H,16,18)/p+1/t14-/m0/s1
InChIKeyIGZQMBLXJWBOBQ-AWEZNQCLSA-O
MW309.41 g/mol
LogP-1.07
Rot. Bonds3

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 8896810) has the molecular formula C15H21N2O3S+ and a molecular weight of 309.41 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID8896810
Molecular FormulaC15H21N2O3S+
Molecular Weight309.41 g/mol
Exact Mass309.13
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESO=C(C[NH+]1CCc2ccccc2C1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N2O3S/c18-15(16-14-6-8-21(19,20)11-14)10-17-7-5-12-3-1-2-4-13(12)9-17/h1-4,14H,5-11H2,(H,16,18)/p+1/t14-/m0/s1
InChIKeyIGZQMBLXJWBOBQ-AWEZNQCLSA-O
XLogP-1.07
TPSA67.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide with MolForge

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Related Compounds

N-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897089
N-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8519842
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone
CID 9248508
N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide
CID 27710322
N-[(3S)-1,1-dioxothiolan-3-yl]-2-iodoacetamide
CID 9196310
N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide
CID 51073754
2-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6601206
1-(2,3-dihydro-1H-inden-1-yl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47127977
2-(dibenzylamino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51140167
2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4026635
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 8896810) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is O=C(C[NH+]1CCc2ccccc2C1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is IGZQMBLXJWBOBQ-AWEZNQCLSA-O. The full InChI is InChI=1S/C15H20N2O3S/c18-15(16-14-6-8-21(19,20)11-14)10-17-7-5-12-3-1-2-4-13(12)9-17/h1-4,14H,5-11H2,(H,16,18)/p+1/t14-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 309.41 g/mol, XLogP of -1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 8896810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).