N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide

C15H21N2O3S+ — CID 8876872

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESO=C(C[n+]1ccc2c(c1)CCCC2)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/h5,7,9,14H,1-4,6,8,10-11H2/p+1/t14-/m0/s1
InChIKeySBFVYWJHJGNAFU-AWEZNQCLSA-O
MW309.41 g/mol
LogP0.16
Rot. Bonds3

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 8876872) 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-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID8876872
Molecular FormulaC15H21N2O3S+
Molecular Weight309.41 g/mol
Exact Mass309.13
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESO=C(C[n+]1ccc2c(c1)CCCC2)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/h5,7,9,14H,1-4,6,8,10-11H2/p+1/t14-/m0/s1
InChIKeySBFVYWJHJGNAFU-AWEZNQCLSA-O
XLogP0.16
TPSA67.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8864354
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876318
N-[(3S)-1,1-dioxothiolan-3-yl]-2-iodoacetamide
CID 9196310
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110774382
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771301
N-(1-adamantylmethyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8876877
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
2-(1,1-dioxothian-4-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110852811
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8896810
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)acetamide
CID 51240347
N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 51240360

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 8876872) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide is O=C(C[n+]1ccc2c(c1)CCCC2)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is SBFVYWJHJGNAFU-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/h5,7,9,14H,1-4,6,8,10-11H2/p+1/t14-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 309.41 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 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-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 8876872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).