4-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid

C13H20N2O4S2 — CID 63610212

IUPAC4-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid
SMILESCCC1CN(S(=O)(=O)c2cc(C(=O)O)sc2C)CCN1C
InChIInChI=1S/C13H20N2O4S2/c1-4-10-8-15(6-5-14(10)3)21(18,19)12-7-11(13(16)17)20-9(12)2/h7,10H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyUIEGDMGURCWZJO-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.47
Rot. Bonds4

About 4-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid

4-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid (PubChem CID 63610212) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid
PubChem CID63610212
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name4-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid
SMILESCCC1CN(S(=O)(=O)c2cc(C(=O)O)sc2C)CCN1C
InChIInChI=1S/C13H20N2O4S2/c1-4-10-8-15(6-5-14(10)3)21(18,19)12-7-11(13(16)17)20-9(12)2/h7,10H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyUIEGDMGURCWZJO-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-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 107215064
5-methyl-4-(2-methylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 63327924
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 64571052
5-methyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 63329080
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 107214999
4-(3-ethyl-4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 63611082
4-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 63973091
3-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-2,5-dimethylaniline
CID 79884603
4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 81453002
N-butan-2-yl-5-methyl-4-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 6502783
5-methyl-4-(2-propylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 83053526

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid (CID 63610212) is 4-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid is CCC1CN(S(=O)(=O)c2cc(C(=O)O)sc2C)CCN1C.
What is the InChIKey of 4-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid?
The InChIKey is UIEGDMGURCWZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-4-10-8-15(6-5-14(10)3)21(18,19)12-7-11(13(16)17)20-9(12)2/h7,10H,4-6,8H2,1-3H3,(H,16,17).
What are the key properties of 4-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid?
4-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-5-methylthiophene-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 4-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 63610212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).