5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid

C10H13NO6S3 — CID 43581495

IUPAC5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCS(=O)(=O)CC2)sc1C(=O)O
InChIInChI=1S/C10H13NO6S3/c1-7-6-8(18-9(7)10(12)13)20(16,17)11-2-4-19(14,15)5-3-11/h6H,2-5H2,1H3,(H,12,13)
InChIKeyCMBWQXSPBXFGQJ-UHFFFAOYSA-N
MW339.42 g/mol
LogP0.17
Rot. Bonds3

About 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid

5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid (PubChem CID 43581495) has the molecular formula C10H13NO6S3 and a molecular weight of 339.42 g/mol. Its IUPAC name is 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid
PubChem CID43581495
Molecular FormulaC10H13NO6S3
Molecular Weight339.42 g/mol
Exact Mass338.99
IUPAC Name5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCS(=O)(=O)CC2)sc1C(=O)O
InChIInChI=1S/C10H13NO6S3/c1-7-6-8(18-9(7)10(12)13)20(16,17)11-2-4-19(14,15)5-3-11/h6H,2-5H2,1H3,(H,12,13)
InChIKeyCMBWQXSPBXFGQJ-UHFFFAOYSA-N
XLogP0.17
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methoxypiperidin-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid
CID 43372972
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-methylthiophene-2-carboxylic acid
CID 104958042
3-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid
CID 62988173
3-methyl-5-sulfamoylthiophene-2-carboxylic acid
CID 43314426
3-methyl-5-(5-oxa-8-azaspiro[3.5]nonan-8-ylsulfonyl)thiophene-2-carboxylic acid
CID 138003226
5-[hydroxy(methyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 127020813
3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylthiophene-2-carboxylic acid
CID 106773984
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 79926328
5-(2-ethylazepan-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid
CID 104689156
5-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methylthiophene-2-carboxylic acid
CID 62084936
2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid
CID 79997725
5-(3-ethylmorpholin-4-yl)sulfonyl-3-methylthiophene-2-carboxylic acid
CID 43612947

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid (CID 43581495) is 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid is Cc1cc(S(=O)(=O)N2CCS(=O)(=O)CC2)sc1C(=O)O.
What is the InChIKey of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid?
The InChIKey is CMBWQXSPBXFGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO6S3/c1-7-6-8(18-9(7)10(12)13)20(16,17)11-2-4-19(14,15)5-3-11/h6H,2-5H2,1H3,(H,12,13).
What are the key properties of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid?
5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid has a molecular weight of 339.42 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 43581495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).