3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylic acid

C12H15NO5S2 — CID 114408409

IUPAC3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylic acid
SMILESCOCC1=CCN(S(=O)(=O)c2ccsc2C(=O)O)CC1
InChIInChI=1S/C12H15NO5S2/c1-18-8-9-2-5-13(6-3-9)20(16,17)10-4-7-19-11(10)12(14)15/h2,4,7H,3,5-6,8H2,1H3,(H,14,15)
InChIKeyOLZOUWHBZKWEQS-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.41
Rot. Bonds5

About 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylic acid

3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylic acid (PubChem CID 114408409) has the molecular formula C12H15NO5S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylic acid
PubChem CID114408409
Molecular FormulaC12H15NO5S2
Molecular Weight317.39 g/mol
Exact Mass317.04
IUPAC Name3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylic acid
SMILESCOCC1=CCN(S(=O)(=O)c2ccsc2C(=O)O)CC1
InChIInChI=1S/C12H15NO5S2/c1-18-8-9-2-5-13(6-3-9)20(16,17)10-4-7-19-11(10)12(14)15/h2,4,7H,3,5-6,8H2,1H3,(H,14,15)
InChIKeyOLZOUWHBZKWEQS-UHFFFAOYSA-N
XLogP1.41
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylic acid
CID 114459835
2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid
CID 114408395
[2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol
CID 114413877
3-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 17221108
5-methoxy-2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
CID 114407860
4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 114395612
[4-bromo-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]methanol
CID 114413865
methyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylate
CID 3381473
4-ethyl-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
CID 114407862
methyl 3-(4-cyclopropylidenepiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 121187229
methyl 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methylamino]propanoate
CID 114393227
2-[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyrazol-1-yl]acetic acid
CID 114408416

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylic acid (CID 114408409) is 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylic acid is COCC1=CCN(S(=O)(=O)c2ccsc2C(=O)O)CC1.
What is the InChIKey of 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylic acid?
The InChIKey is OLZOUWHBZKWEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S2/c1-18-8-9-2-5-13(6-3-9)20(16,17)10-4-7-19-11(10)12(14)15/h2,4,7H,3,5-6,8H2,1H3,(H,14,15).
What are the key properties of 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylic acid?
3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 114408409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).