1-(2,5-dichlorothiophen-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone

C13H18Cl2N2OS — CID 55216582

IUPAC1-(2,5-dichlorothiophen-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
SMILESCCN1CCN(CC(=O)c2cc(Cl)sc2Cl)CC1C
InChIInChI=1S/C13H18Cl2N2OS/c1-3-17-5-4-16(7-9(17)2)8-11(18)10-6-12(14)19-13(10)15/h6,9H,3-5,7-8H2,1-2H3
InChIKeyLENNMWAUCARRTL-UHFFFAOYSA-N
MW321.27 g/mol
LogP3.26
Rot. Bonds4

About 1-(2,5-dichlorothiophen-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone

1-(2,5-dichlorothiophen-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone (PubChem CID 55216582) has the molecular formula C13H18Cl2N2OS and a molecular weight of 321.27 g/mol. Its IUPAC name is 1-(2,5-dichlorothiophen-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dichlorothiophen-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
PubChem CID55216582
Molecular FormulaC13H18Cl2N2OS
Molecular Weight321.27 g/mol
Exact Mass320.05
IUPAC Name1-(2,5-dichlorothiophen-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
SMILESCCN1CCN(CC(=O)c2cc(Cl)sc2Cl)CC1C
InChIInChI=1S/C13H18Cl2N2OS/c1-3-17-5-4-16(7-9(17)2)8-11(18)10-6-12(14)19-13(10)15/h6,9H,3-5,7-8H2,1-2H3
InChIKeyLENNMWAUCARRTL-UHFFFAOYSA-N
XLogP3.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorothiophen-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(2,5-dichlorothiophen-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone (CID 55216582) is 1-(2,5-dichlorothiophen-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(2,5-dichlorothiophen-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(2,5-dichlorothiophen-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone is CCN1CCN(CC(=O)c2cc(Cl)sc2Cl)CC1C.
What is the InChIKey of 1-(2,5-dichlorothiophen-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone?
The InChIKey is LENNMWAUCARRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2OS/c1-3-17-5-4-16(7-9(17)2)8-11(18)10-6-12(14)19-13(10)15/h6,9H,3-5,7-8H2,1-2H3.
What are the key properties of 1-(2,5-dichlorothiophen-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone?
1-(2,5-dichlorothiophen-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone has a molecular weight of 321.27 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorothiophen-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 55216582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).