2-[(6-amino-3-pyridinyl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C13H19N3O3S2 — CID 43301728

IUPAC2-[(6-amino-3-pyridinyl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1ccc(N)nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H19N3O3S2/c1-2-16(10-5-6-21(18,19)9-10)13(17)8-20-11-3-4-12(14)15-7-11/h3-4,7,10H,2,5-6,8-9H2,1H3,(H2,14,15)
InChIKeyMNNRQOXRDXLGKA-UHFFFAOYSA-N
MW329.45 g/mol
LogP0.79
Rot. Bonds5

About 2-[(6-amino-3-pyridinyl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-[(6-amino-3-pyridinyl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 43301728) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-[(6-amino-3-pyridinyl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[(6-amino-3-pyridinyl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID43301728
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Name2-[(6-amino-3-pyridinyl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1ccc(N)nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H19N3O3S2/c1-2-16(10-5-6-21(18,19)9-10)13(17)8-20-11-3-4-12(14)15-7-11/h3-4,7,10H,2,5-6,8-9H2,1H3,(H2,14,15)
InChIKeyMNNRQOXRDXLGKA-UHFFFAOYSA-N
XLogP0.79
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-aminophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 43299072
2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78765552
2-(4-acetamidophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4535557
2-[(6-amino-3-pyridinyl)sulfanyl]-N-ethyl-N-methylacetamide
CID 43309763
2-(2-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78760290
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9379466
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 18123813
N-[(3S)-1,1-dioxothiolan-3-yl]-N-propyl-2-pyrimidin-2-ylsulfanylacetamide
CID 9291786
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2452888
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methylindol-3-yl)sulfanylacetamide
CID 97133847
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795743
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 9373854

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-3-pyridinyl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-[(6-amino-3-pyridinyl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 43301728) is 2-[(6-amino-3-pyridinyl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[(6-amino-3-pyridinyl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-[(6-amino-3-pyridinyl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CSc1ccc(N)nc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(6-amino-3-pyridinyl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is MNNRQOXRDXLGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-2-16(10-5-6-21(18,19)9-10)13(17)8-20-11-3-4-12(14)15-7-11/h3-4,7,10H,2,5-6,8-9H2,1H3,(H2,14,15).
What are the key properties of 2-[(6-amino-3-pyridinyl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 329.45 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-3-pyridinyl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 43301728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).