1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone

C16H16ClN3O3S2 — CID 15944879

IUPAC1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone
SMILESO=C(CSc1ccsc1[N+](=O)[O-])N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H16ClN3O3S2/c17-12-1-3-13(4-2-12)18-6-8-19(9-7-18)15(21)11-25-14-5-10-24-16(14)20(22)23/h1-5,10H,6-9,11H2
InChIKeyOKIKEBZNSQVXEJ-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.75
Rot. Bonds5

About 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone

1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone (PubChem CID 15944879) has the molecular formula C16H16ClN3O3S2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone
PubChem CID15944879
Molecular FormulaC16H16ClN3O3S2
Molecular Weight397.91 g/mol
Exact Mass397.03
IUPAC Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone
SMILESO=C(CSc1ccsc1[N+](=O)[O-])N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H16ClN3O3S2/c17-12-1-3-13(4-2-12)18-6-8-19(9-7-18)15(21)11-25-14-5-10-24-16(14)20(22)23/h1-5,10H,6-9,11H2
InChIKeyOKIKEBZNSQVXEJ-UHFFFAOYSA-N
XLogP3.75
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.75
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-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone (CID 15944879) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone is O=C(CSc1ccsc1[N+](=O)[O-])N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone?
The InChIKey is OKIKEBZNSQVXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S2/c17-12-1-3-13(4-2-12)18-6-8-19(9-7-18)15(21)11-25-14-5-10-24-16(14)20(22)23/h1-5,10H,6-9,11H2.
What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone?
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone has a molecular weight of 397.91 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrothiophen-3-yl)sulfanylethanone is sourced from PubChem (CID 15944879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).