1-[4-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone

C14H20N2O3S — CID 115964130

IUPAC1-[4-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone
SMILESCCCC1CCN(c2sc(C(C)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20N2O3S/c1-3-4-11-5-7-15(8-6-11)14-12(16(18)19)9-13(20-14)10(2)17/h9,11H,3-8H2,1-2H3
InChIKeyGFDLPSAPHJQEJL-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.88
Rot. Bonds5

About 1-[4-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone

1-[4-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone (PubChem CID 115964130) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-[4-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone
PubChem CID115964130
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name1-[4-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone
SMILESCCCC1CCN(c2sc(C(C)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20N2O3S/c1-3-4-11-5-7-15(8-6-11)14-12(16(18)19)9-13(20-14)10(2)17/h9,11H,3-8H2,1-2H3
InChIKeyGFDLPSAPHJQEJL-UHFFFAOYSA-N
XLogP3.88
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone (CID 115964130) is 1-[4-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone is CCCC1CCN(c2sc(C(C)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone?
The InChIKey is GFDLPSAPHJQEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-3-4-11-5-7-15(8-6-11)14-12(16(18)19)9-13(20-14)10(2)17/h9,11H,3-8H2,1-2H3.
What are the key properties of 1-[4-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone?
1-[4-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone has a molecular weight of 296.39 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone is sourced from PubChem (CID 115964130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).