5-(methylsulfonylmethylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid

C10H13NO6S3 — CID 82839318

IUPAC5-(methylsulfonylmethylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
SMILESCS(=O)(=O)CS(=O)(=O)N1CCc2sccc2C1C(=O)O
InChIInChI=1S/C10H13NO6S3/c1-19(14,15)6-20(16,17)11-4-2-8-7(3-5-18-8)9(11)10(12)13/h3,5,9H,2,4,6H2,1H3,(H,12,13)
InChIKeyZPKWEWKUPICFGU-UHFFFAOYSA-N
MW339.42 g/mol
LogP0.06
Rot. Bonds4

About 5-(methylsulfonylmethylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid

5-(methylsulfonylmethylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid (PubChem CID 82839318) has the molecular formula C10H13NO6S3 and a molecular weight of 339.42 g/mol. Its IUPAC name is 5-(methylsulfonylmethylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-(methylsulfonylmethylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
PubChem CID82839318
Molecular FormulaC10H13NO6S3
Molecular Weight339.42 g/mol
Exact Mass338.99
IUPAC Name5-(methylsulfonylmethylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
SMILESCS(=O)(=O)CS(=O)(=O)N1CCc2sccc2C1C(=O)O
InChIInChI=1S/C10H13NO6S3/c1-19(14,15)6-20(16,17)11-4-2-8-7(3-5-18-8)9(11)10(12)13/h3,5,9H,2,4,6H2,1H3,(H,12,13)
InChIKeyZPKWEWKUPICFGU-UHFFFAOYSA-N
XLogP0.06
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(Z)-3-chloro-2-methylprop-2-enyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 106439237
5-(2-ethylbutyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 65072315
5-hexan-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 114079827
5-(bromomethylsulfonyl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 83085545
5-(1-cyclopentylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 65072210
5-[2-[(2-methylpropan-2-yl)oxy]acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 115949250
5-(2-propan-2-yloxyacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 112602093
5-(1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 65072363
5-[2-(aminomethyl)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 65228403
5-(3-ethylcyclopentyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 65072268
5-(2-methoxy-2-methylpropanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 103018511
5-(5-methylpyrimidin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 63208319

Frequently Asked Questions

What is the IUPAC name of 5-(methylsulfonylmethylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The IUPAC name of 5-(methylsulfonylmethylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid (CID 82839318) is 5-(methylsulfonylmethylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 5-(methylsulfonylmethylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The canonical SMILES for 5-(methylsulfonylmethylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid is CS(=O)(=O)CS(=O)(=O)N1CCc2sccc2C1C(=O)O.
What is the InChIKey of 5-(methylsulfonylmethylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The InChIKey is ZPKWEWKUPICFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO6S3/c1-19(14,15)6-20(16,17)11-4-2-8-7(3-5-18-8)9(11)10(12)13/h3,5,9H,2,4,6H2,1H3,(H,12,13).
What are the key properties of 5-(methylsulfonylmethylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
5-(methylsulfonylmethylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid has a molecular weight of 339.42 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfonylmethylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 82839318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).