1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]ethanone

C11H13NO4S2 — CID 72917736

IUPAC1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CCS(=O)(=O)CC2)cs1
InChIInChI=1S/C11H13NO4S2/c1-8(13)10-6-9(7-17-10)11(14)12-2-4-18(15,16)5-3-12/h6-7H,2-5H2,1H3
InChIKeyGBUGYFHZGCJBIU-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.82
Rot. Bonds2

About 1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]ethanone

1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]ethanone (PubChem CID 72917736) has the molecular formula C11H13NO4S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]ethanone
PubChem CID72917736
Molecular FormulaC11H13NO4S2
Molecular Weight287.36 g/mol
Exact Mass287.03
IUPAC Name1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CCS(=O)(=O)CC2)cs1
InChIInChI=1S/C11H13NO4S2/c1-8(13)10-6-9(7-17-10)11(14)12-2-4-18(15,16)5-3-12/h6-7H,2-5H2,1H3
InChIKeyGBUGYFHZGCJBIU-UHFFFAOYSA-N
XLogP0.82
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-bromothiophen-3-yl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43647141
2-(5-acetylthiophen-3-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 74247158
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 79696531
1-[4-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone
CID 77092942
1-[4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone
CID 70743799
1-[4-(5-acetylthiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
CID 137343954
[4-bromo-3-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 81449740
(1,1-dioxo-1,4-thiazinan-4-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103955999
4-[(3R)-1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97197017
1-[4-[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
CID 97444747
(4-aminophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581074
(3-bromo-4-methylphenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 79458140

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]ethanone (CID 72917736) is 1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]ethanone is CC(=O)c1cc(C(=O)N2CCS(=O)(=O)CC2)cs1.
What is the InChIKey of 1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]ethanone?
The InChIKey is GBUGYFHZGCJBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S2/c1-8(13)10-6-9(7-17-10)11(14)12-2-4-18(15,16)5-3-12/h6-7H,2-5H2,1H3.
What are the key properties of 1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]ethanone?
1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]ethanone has a molecular weight of 287.36 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]ethanone is sourced from PubChem (CID 72917736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).