1-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone

C15H13Cl3N2O2S — CID 2402798

IUPAC1-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)CC1
InChIInChI=1S/C15H13Cl3N2O2S/c1-8(21)19-2-4-20(5-3-19)15(22)14-13(18)12-10(17)6-9(16)7-11(12)23-14/h6-7H,2-5H2,1H3
InChIKeyNRSNSDAODKUUGA-UHFFFAOYSA-N
MW391.71 g/mol
LogP4.17
Rot. Bonds1

About 1-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone

1-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 2402798) has the molecular formula C15H13Cl3N2O2S and a molecular weight of 391.71 g/mol. Its IUPAC name is 1-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID2402798
Molecular FormulaC15H13Cl3N2O2S
Molecular Weight391.71 g/mol
Exact Mass389.98
IUPAC Name1-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)CC1
InChIInChI=1S/C15H13Cl3N2O2S/c1-8(21)19-2-4-20(5-3-19)15(22)14-13(18)12-10(17)6-9(16)7-11(12)23-14/h6-7H,2-5H2,1H3
InChIKeyNRSNSDAODKUUGA-UHFFFAOYSA-N
XLogP4.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.71
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone (CID 2402798) is 1-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)CC1.
What is the InChIKey of 1-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is NRSNSDAODKUUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3N2O2S/c1-8(21)19-2-4-20(5-3-19)15(22)14-13(18)12-10(17)6-9(16)7-11(12)23-14/h6-7H,2-5H2,1H3.
What are the key properties of 1-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone?
1-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 391.71 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2402798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).