N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide

C17H19N2O3S+ — CID 8876318

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide
SMILESO=C(C[n+]1cccc(-c2ccccc2)c1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H18N2O3S/c20-17(18-16-8-10-23(21,22)13-16)12-19-9-4-7-15(11-19)14-5-2-1-3-6-14/h1-7,9,11,16H,8,10,12-13H2/p+1/t16-/m1/s1
InChIKeyFFDJXHUIAJLCQU-MRXNPFEDSA-O
MW331.42 g/mol
LogP0.94
Rot. Bonds4

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide (PubChem CID 8876318) has the molecular formula C17H19N2O3S+ and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide
PubChem CID8876318
Molecular FormulaC17H19N2O3S+
Molecular Weight331.42 g/mol
Exact Mass331.11
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide
SMILESO=C(C[n+]1cccc(-c2ccccc2)c1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H18N2O3S/c20-17(18-16-8-10-23(21,22)13-16)12-19-9-4-7-15(11-19)14-5-2-1-3-6-14/h1-7,9,11,16H,8,10,12-13H2/p+1/t16-/m1/s1
InChIKeyFFDJXHUIAJLCQU-MRXNPFEDSA-O
XLogP0.94
TPSA67.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.94
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

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8876872
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8864354
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703857
N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide
CID 51073754
2-(2-chloro-4-phenylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7949295
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4026635
2-(dibenzylamino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51140167
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide
CID 27710322
N-[(3S)-1,1-dioxothiolan-3-yl]-2-iodoacetamide
CID 9196310

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide (CID 8876318) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide is O=C(C[n+]1cccc(-c2ccccc2)c1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide?
The InChIKey is FFDJXHUIAJLCQU-MRXNPFEDSA-O. The full InChI is InChI=1S/C17H18N2O3S/c20-17(18-16-8-10-23(21,22)13-16)12-19-9-4-7-15(11-19)14-5-2-1-3-6-14/h1-7,9,11,16H,8,10,12-13H2/p+1/t16-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide has a molecular weight of 331.42 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8876318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).