5-methyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid

C13H20N2O4S2 — CID 63329080

IUPAC5-methyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1S(=O)(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C13H20N2O4S2/c1-9(2)14-4-6-15(7-5-14)21(18,19)12-8-11(13(16)17)20-10(12)3/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyLGTNBJVDJYSWCL-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.47
Rot. Bonds4

About 5-methyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid

5-methyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid (PubChem CID 63329080) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 5-methyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
PubChem CID63329080
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name5-methyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1S(=O)(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C13H20N2O4S2/c1-9(2)14-4-6-15(7-5-14)21(18,19)12-8-11(13(16)17)20-10(12)3/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyLGTNBJVDJYSWCL-UHFFFAOYSA-N
XLogP1.47
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 115965130
4-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid
CID 63610212
4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 107215064
4-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 63973091
N-butan-2-yl-5-methyl-4-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 6502783
5-methyl-4-(2-methylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 63327924
4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 81453002
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 64571052
4-[3-(2-methoxyethyl)-4-oxoimidazolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 146093019
4-(1-cyclopropylethylsulfamoyl)-5-methylthiophene-2-carboxylic acid
CID 55203054
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 107214999
N-butan-2-yl-5-methyl-4-morpholin-4-ylsulfonylthiophene-2-carboxamide
CID 6502847

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid (CID 63329080) is 5-methyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1S(=O)(=O)N1CCN(C(C)C)CC1.
What is the InChIKey of 5-methyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid?
The InChIKey is LGTNBJVDJYSWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-9(2)14-4-6-15(7-5-14)21(18,19)12-8-11(13(16)17)20-10(12)3/h8-9H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 5-methyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid?
5-methyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid has a molecular weight of 332.45 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 63329080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).