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

C12H16N2O5S2 — CID 102748767

IUPAC3-(2-ethyl-3-oxopiperazin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
SMILESCCC1C(=O)NCCN1S(=O)(=O)c1c(C)csc1C(=O)O
InChIInChI=1S/C12H16N2O5S2/c1-3-8-11(15)13-4-5-14(8)21(18,19)10-7(2)6-20-9(10)12(16)17/h6,8H,3-5H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyVRDHDECIESIFOR-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.65
Rot. Bonds4

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

3-(2-ethyl-3-oxopiperazin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid (PubChem CID 102748767) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-(2-ethyl-3-oxopiperazin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-ethyl-3-oxopiperazin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
PubChem CID102748767
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Name3-(2-ethyl-3-oxopiperazin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
SMILESCCC1C(=O)NCCN1S(=O)(=O)c1c(C)csc1C(=O)O
InChIInChI=1S/C12H16N2O5S2/c1-3-8-11(15)13-4-5-14(8)21(18,19)10-7(2)6-20-9(10)12(16)17/h6,8H,3-5H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyVRDHDECIESIFOR-UHFFFAOYSA-N
XLogP0.65
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-amino-2,6-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600449
3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
CID 102749382
4-methyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 103494326
3-(2-carbamoylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
CID 102748132
4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600786
4-(3,5-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600178
4-(5-chlorothiophen-2-yl)sulfonyl-3-ethylpiperazin-2-one
CID 63601203
3-ethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-2-one
CID 63601722
4-(2-amino-6-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600961
4-(2-amino-4,6-dibromophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63602712
ethyl 2-(2-ethyl-3-oxopiperazin-1-yl)sulfonylacetate
CID 63600686
3-(1,3-dihydroisoindol-2-ylsulfonyl)-4-methylthiophene-2-carboxylic acid
CID 102748662

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-3-oxopiperazin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-(2-ethyl-3-oxopiperazin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid (CID 102748767) is 3-(2-ethyl-3-oxopiperazin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-ethyl-3-oxopiperazin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-ethyl-3-oxopiperazin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid is CCC1C(=O)NCCN1S(=O)(=O)c1c(C)csc1C(=O)O.
What is the InChIKey of 3-(2-ethyl-3-oxopiperazin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid?
The InChIKey is VRDHDECIESIFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c1-3-8-11(15)13-4-5-14(8)21(18,19)10-7(2)6-20-9(10)12(16)17/h6,8H,3-5H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 3-(2-ethyl-3-oxopiperazin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid?
3-(2-ethyl-3-oxopiperazin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-3-oxopiperazin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 102748767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).