4-methyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid

C14H21NO4S2 — CID 103494326

IUPAC4-methyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)N1CCC(C(C)C)CC1
InChIInChI=1S/C14H21NO4S2/c1-9(2)11-4-6-15(7-5-11)21(18,19)13-10(3)8-20-12(13)14(16)17/h8-9,11H,4-7H2,1-3H3,(H,16,17)
InChIKeySYXREUIFRQCTAA-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.81
Rot. Bonds4

About 4-methyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid

4-methyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid (PubChem CID 103494326) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 4-methyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
PubChem CID103494326
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Name4-methyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)N1CCC(C(C)C)CC1
InChIInChI=1S/C14H21NO4S2/c1-9(2)11-4-6-15(7-5-11)21(18,19)13-10(3)8-20-12(13)14(16)17/h8-9,11H,4-7H2,1-3H3,(H,16,17)
InChIKeySYXREUIFRQCTAA-UHFFFAOYSA-N
XLogP2.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The IUPAC name of 4-methyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid (CID 103494326) is 4-methyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-methyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 4-methyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1S(=O)(=O)N1CCC(C(C)C)CC1.
What is the InChIKey of 4-methyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The InChIKey is SYXREUIFRQCTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-9(2)11-4-6-15(7-5-11)21(18,19)13-10(3)8-20-12(13)14(16)17/h8-9,11H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 4-methyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
4-methyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid has a molecular weight of 331.46 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 103494326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).