1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone

C18H21N3O3S2 — CID 15944813

IUPAC1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone
SMILESCc1ccc(C)c(N2CCN(C(=O)CSc3ccsc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C18H21N3O3S2/c1-13-3-4-14(2)15(11-13)19-6-8-20(9-7-19)17(22)12-26-16-5-10-25-18(16)21(23)24/h3-5,10-11H,6-9,12H2,1-2H3
InChIKeyIXIZMIGSFNYAEM-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.71
Rot. Bonds5

About 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone

1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone (PubChem CID 15944813) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone
PubChem CID15944813
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone
SMILESCc1ccc(C)c(N2CCN(C(=O)CSc3ccsc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C18H21N3O3S2/c1-13-3-4-14(2)15(11-13)19-6-8-20(9-7-19)17(22)12-26-16-5-10-25-18(16)21(23)24/h3-5,10-11H,6-9,12H2,1-2H3
InChIKeyIXIZMIGSFNYAEM-UHFFFAOYSA-N
XLogP3.71
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone?
The IUPAC name of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone (CID 15944813) is 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone is Cc1ccc(C)c(N2CCN(C(=O)CSc3ccsc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone?
The InChIKey is IXIZMIGSFNYAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-13-3-4-14(2)15(11-13)19-6-8-20(9-7-19)17(22)12-26-16-5-10-25-18(16)21(23)24/h3-5,10-11H,6-9,12H2,1-2H3.
What are the key properties of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone?
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone has a molecular weight of 391.52 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone is sourced from PubChem (CID 15944813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).