(5-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone

C14H14N2O3S — CID 3529867

IUPAC(5-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCCCC1
InChIInChI=1S/C14H14N2O3S/c17-14(15-6-2-1-3-7-15)13-9-10-8-11(16(18)19)4-5-12(10)20-13/h4-5,8-9H,1-3,6-7H2
InChIKeyPKKSUEDZEGWZIG-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.44
Rot. Bonds2

About (5-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone

(5-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone (PubChem CID 3529867) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is (5-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(5-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
PubChem CID3529867
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name(5-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCCCC1
InChIInChI=1S/C14H14N2O3S/c17-14(15-6-2-1-3-7-15)13-9-10-8-11(16(18)19)4-5-12(10)20-13/h4-5,8-9H,1-3,6-7H2
InChIKeyPKKSUEDZEGWZIG-UHFFFAOYSA-N
XLogP3.44
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (5-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone?
The IUPAC name of (5-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone (CID 3529867) is (5-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for (5-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone?
The canonical SMILES for (5-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone is O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCCCC1.
What is the InChIKey of (5-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone?
The InChIKey is PKKSUEDZEGWZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c17-14(15-6-2-1-3-7-15)13-9-10-8-11(16(18)19)4-5-12(10)20-13/h4-5,8-9H,1-3,6-7H2.
What are the key properties of (5-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone?
(5-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone has a molecular weight of 290.34 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 3529867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).