5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-3-carboxylic acid

C11H13NO4S2 — CID 106313498

IUPAC5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-3-carboxylic acid
SMILESCC1=CCCN(S(=O)(=O)c2cc(C(=O)O)cs2)C1
InChIInChI=1S/C11H13NO4S2/c1-8-3-2-4-12(6-8)18(15,16)10-5-9(7-17-10)11(13)14/h3,5,7H,2,4,6H2,1H3,(H,13,14)
InChIKeyAVMMDFNCZSITGP-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.79
Rot. Bonds3

About 5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-3-carboxylic acid

5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-3-carboxylic acid (PubChem CID 106313498) has the molecular formula C11H13NO4S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-3-carboxylic acid
PubChem CID106313498
Molecular FormulaC11H13NO4S2
Molecular Weight287.36 g/mol
Exact Mass287.03
IUPAC Name5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-3-carboxylic acid
SMILESCC1=CCCN(S(=O)(=O)c2cc(C(=O)O)cs2)C1
InChIInChI=1S/C11H13NO4S2/c1-8-3-2-4-12(6-8)18(15,16)10-5-9(7-17-10)11(13)14/h3,5,7H,2,4,6H2,1H3,(H,13,14)
InChIKeyAVMMDFNCZSITGP-UHFFFAOYSA-N
XLogP1.79
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 106313430
5-(4-hydroxypiperidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 29289552
3-bromo-4-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 106313475
5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 45308206
5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 62943561
5-(8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-3-carboxylic acid
CID 63158586
5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 63164467
5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 60681390
5-[4-(2,3-dimethylbutanoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 119221688
5-(4-hydroxy-4-methylazepan-1-yl)sulfonylthiophene-3-carboxylic acid
CID 107404041
5-(1-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)thiophene-3-carboxylic acid
CID 168726746
5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 66075128

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-3-carboxylic acid (CID 106313498) is 5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-3-carboxylic acid is CC1=CCCN(S(=O)(=O)c2cc(C(=O)O)cs2)C1.
What is the InChIKey of 5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-3-carboxylic acid?
The InChIKey is AVMMDFNCZSITGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S2/c1-8-3-2-4-12(6-8)18(15,16)10-5-9(7-17-10)11(13)14/h3,5,7H,2,4,6H2,1H3,(H,13,14).
What are the key properties of 5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-3-carboxylic acid?
5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-3-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 106313498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).