2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid

C13H18N2O3S2 — CID 104569508

IUPAC2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C13H18N2O3S2/c16-12(9-20-10-13(17)18)15-4-2-14(3-5-15)7-11-1-6-19-8-11/h1,6,8H,2-5,7,9-10H2,(H,17,18)
InChIKeyNKCMJDJRQVOFDF-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.21
Rot. Bonds6

About 2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid

2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid (PubChem CID 104569508) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid
PubChem CID104569508
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C13H18N2O3S2/c16-12(9-20-10-13(17)18)15-4-2-14(3-5-15)7-11-1-6-19-8-11/h1,6,8H,2-5,7,9-10H2,(H,17,18)
InChIKeyNKCMJDJRQVOFDF-UHFFFAOYSA-N
XLogP1.21
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-naphthalen-2-ylsulfanyl-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 9180639
2-(propan-2-ylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 54869915
5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 54874778
4-hydroxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 79200562
4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one
CID 54869917
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
2,2,3,3-tetrafluoro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 103732222
1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone
CID 127417304
2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 110899410
2-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 86966576
2-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 86952141
2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 9180756

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid (CID 104569508) is 2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid?
The InChIKey is NKCMJDJRQVOFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c16-12(9-20-10-13(17)18)15-4-2-14(3-5-15)7-11-1-6-19-8-11/h1,6,8H,2-5,7,9-10H2,(H,17,18).
What are the key properties of 2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid has a molecular weight of 314.43 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid is sourced from PubChem (CID 104569508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).