(3-chloro-6-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone

C14H13ClN2O3S — CID 2053883

IUPAC(3-chloro-6-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
SMILESO=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCCCC1
InChIInChI=1S/C14H13ClN2O3S/c15-12-10-5-4-9(17(19)20)8-11(10)21-13(12)14(18)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2
InChIKeyIUZDKDFILILOLL-UHFFFAOYSA-N
MW324.79 g/mol
LogP4.09
Rot. Bonds2

About (3-chloro-6-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone

(3-chloro-6-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone (PubChem CID 2053883) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is (3-chloro-6-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(3-chloro-6-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
PubChem CID2053883
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name(3-chloro-6-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
SMILESO=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCCCC1
InChIInChI=1S/C14H13ClN2O3S/c15-12-10-5-4-9(17(19)20)8-11(10)21-13(12)14(18)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2
InChIKeyIUZDKDFILILOLL-UHFFFAOYSA-N
XLogP4.09
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 54.09
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 (3-chloro-6-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone?
The IUPAC name of (3-chloro-6-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone (CID 2053883) is (3-chloro-6-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for (3-chloro-6-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone?
The canonical SMILES for (3-chloro-6-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone is O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCCCC1.
What is the InChIKey of (3-chloro-6-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone?
The InChIKey is IUZDKDFILILOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c15-12-10-5-4-9(17(19)20)8-11(10)21-13(12)14(18)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2.
What are the key properties of (3-chloro-6-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone?
(3-chloro-6-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone has a molecular weight of 324.79 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-nitro-1-benzothiophen-2-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 2053883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).