2-(2-nitrothiophen-3-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone

C16H17N3O3S2 — CID 15944775

IUPAC2-(2-nitrothiophen-3-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ccsc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H17N3O3S2/c20-15(12-24-14-6-11-23-16(14)19(21)22)18-9-7-17(8-10-18)13-4-2-1-3-5-13/h1-6,11H,7-10,12H2
InChIKeyVATWENABYOYZAB-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.10
Rot. Bonds5

About 2-(2-nitrothiophen-3-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone

2-(2-nitrothiophen-3-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 15944775) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-(2-nitrothiophen-3-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-nitrothiophen-3-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID15944775
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Name2-(2-nitrothiophen-3-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ccsc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H17N3O3S2/c20-15(12-24-14-6-11-23-16(14)19(21)22)18-9-7-17(8-10-18)13-4-2-1-3-5-13/h1-6,11H,7-10,12H2
InChIKeyVATWENABYOYZAB-UHFFFAOYSA-N
XLogP3.10
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.10
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 2-(2-nitrothiophen-3-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-nitrothiophen-3-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone (CID 15944775) is 2-(2-nitrothiophen-3-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-nitrothiophen-3-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-nitrothiophen-3-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CSc1ccsc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(2-nitrothiophen-3-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is VATWENABYOYZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c20-15(12-24-14-6-11-23-16(14)19(21)22)18-9-7-17(8-10-18)13-4-2-1-3-5-13/h1-6,11H,7-10,12H2.
What are the key properties of 2-(2-nitrothiophen-3-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
2-(2-nitrothiophen-3-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 363.46 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrothiophen-3-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 15944775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).