2-(4-cyclopropylsulfonylpiperazin-1-yl)-2-thiophen-3-ylacetic acid

C13H18N2O4S2 — CID 136555489

IUPAC2-(4-cyclopropylsulfonylpiperazin-1-yl)-2-thiophen-3-ylacetic acid
SMILESO=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C13H18N2O4S2/c16-13(17)12(10-3-8-20-9-10)14-4-6-15(7-5-14)21(18,19)11-1-2-11/h3,8-9,11-12H,1-2,4-7H2,(H,16,17)
InChIKeyHPIDACXDLLCFHG-UHFFFAOYSA-N
MW330.43 g/mol
LogP0.98
Rot. Bonds5

About 2-(4-cyclopropylsulfonylpiperazin-1-yl)-2-thiophen-3-ylacetic acid

2-(4-cyclopropylsulfonylpiperazin-1-yl)-2-thiophen-3-ylacetic acid (PubChem CID 136555489) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylpiperazin-1-yl)-2-thiophen-3-ylacetic acid.

Molecular Properties

Compound Name2-(4-cyclopropylsulfonylpiperazin-1-yl)-2-thiophen-3-ylacetic acid
PubChem CID136555489
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name2-(4-cyclopropylsulfonylpiperazin-1-yl)-2-thiophen-3-ylacetic acid
SMILESO=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C13H18N2O4S2/c16-13(17)12(10-3-8-20-9-10)14-4-6-15(7-5-14)21(18,19)11-1-2-11/h3,8-9,11-12H,1-2,4-7H2,(H,16,17)
InChIKeyHPIDACXDLLCFHG-UHFFFAOYSA-N
XLogP0.98
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonylpiperazin-1-yl)-2-thiophen-3-ylacetic acid?
The IUPAC name of 2-(4-cyclopropylsulfonylpiperazin-1-yl)-2-thiophen-3-ylacetic acid (CID 136555489) is 2-(4-cyclopropylsulfonylpiperazin-1-yl)-2-thiophen-3-ylacetic acid.
What is the SMILES notation for 2-(4-cyclopropylsulfonylpiperazin-1-yl)-2-thiophen-3-ylacetic acid?
The canonical SMILES for 2-(4-cyclopropylsulfonylpiperazin-1-yl)-2-thiophen-3-ylacetic acid is O=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)C2CC2)CC1.
What is the InChIKey of 2-(4-cyclopropylsulfonylpiperazin-1-yl)-2-thiophen-3-ylacetic acid?
The InChIKey is HPIDACXDLLCFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c16-13(17)12(10-3-8-20-9-10)14-4-6-15(7-5-14)21(18,19)11-1-2-11/h3,8-9,11-12H,1-2,4-7H2,(H,16,17).
What are the key properties of 2-(4-cyclopropylsulfonylpiperazin-1-yl)-2-thiophen-3-ylacetic acid?
2-(4-cyclopropylsulfonylpiperazin-1-yl)-2-thiophen-3-ylacetic acid has a molecular weight of 330.43 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfonylpiperazin-1-yl)-2-thiophen-3-ylacetic acid is sourced from PubChem (CID 136555489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).