3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-thiophen-2-ylpropanoic acid

C11H15NO4S2 — CID 2764538

IUPAC3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(c1cccs1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H15NO4S2/c13-11(14)8-9(10-2-1-5-17-10)12-3-6-18(15,16)7-4-12/h1-2,5,9H,3-4,6-8H2,(H,13,14)
InChIKeyAYLHMGNHUYIQFB-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.99
Rot. Bonds4

About 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-thiophen-2-ylpropanoic acid

3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-thiophen-2-ylpropanoic acid (PubChem CID 2764538) has the molecular formula C11H15NO4S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-thiophen-2-ylpropanoic acid
PubChem CID2764538
Molecular FormulaC11H15NO4S2
Molecular Weight289.38 g/mol
Exact Mass289.04
IUPAC Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(c1cccs1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H15NO4S2/c13-11(14)8-9(10-2-1-5-17-10)12-3-6-18(15,16)7-4-12/h1-2,5,9H,3-4,6-8H2,(H,13,14)
InChIKeyAYLHMGNHUYIQFB-UHFFFAOYSA-N
XLogP0.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,5S,6S)-1,1-dioxo-3,5-dithiophen-2-yl-1,4-thiazinane-2,6-dicarboxylic acid
CID 129513184
3-[4-(Fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-thiophen-2-ylpropanoic acid
CID 168674907
3-(4-Fluorosulfonyl-2-oxopyrrolidin-1-yl)-3-thiophen-2-ylpropanoic acid
CID 168713311
3-(Ethylamino)-3-thiophen-2-ylpropanoic acid
CID 43727780
3-(Methylamino)-3-thiophen-2-ylpropanoic acid
CID 66920156
Methanesulfonic acid;3-(methylamino)-3-thiophen-2-ylpropanoic acid
CID 87205261
(3R)-3-amino-3-thiophen-2-ylpropanoic acid;methanesulfonic acid
CID 87900959
methylsulfonyl (3R)-3-amino-3-thiophen-2-ylpropanoate
CID 87900960
3-Amino-3-thiophen-2-ylpropanoic acid;methanesulfonic acid
CID 87900961
1-(2-Thienylmethyl)piperidine-2-carboxylic acid
CID 3527407
1-(1-Thiophen-2-ylpropyl)piperidine-2-carboxylic acid
CID 3968231
1-(1-Thiophen-2-ylpentyl)piperidine-2-carboxylic acid
CID 3968233

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-thiophen-2-ylpropanoic acid (CID 2764538) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-thiophen-2-ylpropanoic acid is O=C(O)CC(c1cccs1)N1CCS(=O)(=O)CC1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-thiophen-2-ylpropanoic acid?
The InChIKey is AYLHMGNHUYIQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S2/c13-11(14)8-9(10-2-1-5-17-10)12-3-6-18(15,16)7-4-12/h1-2,5,9H,3-4,6-8H2,(H,13,14).
What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-thiophen-2-ylpropanoic acid?
3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-thiophen-2-ylpropanoic acid has a molecular weight of 289.38 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 2764538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).