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

C14H19NO4S2 — CID 114459835

IUPAC3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)C1=CCN(S(=O)(=O)c2ccsc2C(=O)O)CC1
InChIInChI=1S/C14H19NO4S2/c1-14(2,3)10-4-7-15(8-5-10)21(18,19)11-6-9-20-12(11)13(16)17/h4,6,9H,5,7-8H2,1-3H3,(H,16,17)
InChIKeyXVBFBDTTXQPRMY-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.81
Rot. Bonds3

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

3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylic acid (PubChem CID 114459835) has the molecular formula C14H19NO4S2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylic acid
PubChem CID114459835
Molecular FormulaC14H19NO4S2
Molecular Weight329.44 g/mol
Exact Mass329.08
IUPAC Name3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)C1=CCN(S(=O)(=O)c2ccsc2C(=O)O)CC1
InChIInChI=1S/C14H19NO4S2/c1-14(2,3)10-4-7-15(8-5-10)21(18,19)11-6-9-20-12(11)13(16)17/h4,6,9H,5,7-8H2,1-3H3,(H,16,17)
InChIKeyXVBFBDTTXQPRMY-UHFFFAOYSA-N
XLogP2.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.81
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

3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylic acid
CID 114408409
3-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 17221108
4-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 153307532
3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 103494323
2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid
CID 114459831
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid
CID 107453716
5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-3-amine
CID 114459728
methyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylate
CID 3381473
3-(3,4-dimethylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 63610538
[4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 114460479
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-2-carboxylic acid
CID 112726209
2-[5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]ethanol
CID 114460980

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylic acid (CID 114459835) is 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylic acid is CC(C)(C)C1=CCN(S(=O)(=O)c2ccsc2C(=O)O)CC1.
What is the InChIKey of 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylic acid?
The InChIKey is XVBFBDTTXQPRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S2/c1-14(2,3)10-4-7-15(8-5-10)21(18,19)11-6-9-20-12(11)13(16)17/h4,6,9H,5,7-8H2,1-3H3,(H,16,17).
What are the key properties of 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylic acid?
3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylic acid has a molecular weight of 329.44 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 114459835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).