5-(1-benzothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid

C13H13NO4S2 — CID 114911167

IUPAC5-(1-benzothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CC(c2cc3ccccc3s2)N1
InChIInChI=1S/C13H13NO4S2/c15-13(16)10-7-20(17,18)6-9(14-10)12-5-8-3-1-2-4-11(8)19-12/h1-5,9-10,14H,6-7H2,(H,15,16)
InChIKeyJLNLNRUHSVAXFQ-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.41
Rot. Bonds2

About 5-(1-benzothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid

5-(1-benzothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid (PubChem CID 114911167) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid.

Molecular Properties

Compound Name5-(1-benzothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
PubChem CID114911167
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name5-(1-benzothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CC(c2cc3ccccc3s2)N1
InChIInChI=1S/C13H13NO4S2/c15-13(16)10-7-20(17,18)6-9(14-10)12-5-8-3-1-2-4-11(8)19-12/h1-5,9-10,14H,6-7H2,(H,15,16)
InChIKeyJLNLNRUHSVAXFQ-UHFFFAOYSA-N
XLogP1.41
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The IUPAC name of 5-(1-benzothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid (CID 114911167) is 5-(1-benzothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid.
What is the SMILES notation for 5-(1-benzothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The canonical SMILES for 5-(1-benzothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid is O=C(O)C1CS(=O)(=O)CC(c2cc3ccccc3s2)N1.
What is the InChIKey of 5-(1-benzothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The InChIKey is JLNLNRUHSVAXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c15-13(16)10-7-20(17,18)6-9(14-10)12-5-8-3-1-2-4-11(8)19-12/h1-5,9-10,14H,6-7H2,(H,15,16).
What are the key properties of 5-(1-benzothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
5-(1-benzothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid is sourced from PubChem (CID 114911167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).