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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Related Compounds

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylacetic acid
CID 138003611
2-(4-methoxycarbonylpiperidin-1-yl)-2-thiophen-3-ylacetic acid
CID 84749119
2-[(3aR,5R,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylacetic acid
CID 138032676
2-(4-pyridin-3-yloxypiperidin-1-yl)-2-thiophen-3-ylacetic acid
CID 72905100
(2R)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-thiophen-3-ylacetic acid
CID 164642362
(2S)-2-thiophen-3-yl-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetic acid
CID 97205655
2-[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-2-thiophen-3-ylacetic acid
CID 136551426
2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylacetic acid
CID 72919090
(2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid
CID 124928954
2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-2-thiophen-3-ylacetic acid
CID 167743043
2-[3-[(3-fluorophenyl)sulfonylamino]piperidin-1-yl]-2-thiophen-3-ylacetic acid
CID 136550427
2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetic acid
CID 69143254

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).