(2-piperidin-1-ylphenyl) 3-chloro-1-benzothiophene-2-carboxylate

C20H18ClNO2S — CID 2812902

IUPAC(2-piperidin-1-ylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccccc1N1CCCCC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H18ClNO2S/c21-18-14-8-2-5-11-17(14)25-19(18)20(23)24-16-10-4-3-9-15(16)22-12-6-1-7-13-22/h2-5,8-11H,1,6-7,12-13H2
InChIKeyNDZBHJNBSNUPAA-UHFFFAOYSA-N
MW371.89 g/mol
LogP5.76
Rot. Bonds3

About (2-piperidin-1-ylphenyl) 3-chloro-1-benzothiophene-2-carboxylate

(2-piperidin-1-ylphenyl) 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2812902) has the molecular formula C20H18ClNO2S and a molecular weight of 371.89 g/mol. Its IUPAC name is (2-piperidin-1-ylphenyl) 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-piperidin-1-ylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2812902
Molecular FormulaC20H18ClNO2S
Molecular Weight371.89 g/mol
Exact Mass371.07
IUPAC Name(2-piperidin-1-ylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccccc1N1CCCCC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H18ClNO2S/c21-18-14-8-2-5-11-17(14)25-19(18)20(23)24-16-10-4-3-9-15(16)22-12-6-1-7-13-22/h2-5,8-11H,1,6-7,12-13H2
InChIKeyNDZBHJNBSNUPAA-UHFFFAOYSA-N
XLogP5.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.89
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-piperidin-1-ylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of (2-piperidin-1-ylphenyl) 3-chloro-1-benzothiophene-2-carboxylate (CID 2812902) is (2-piperidin-1-ylphenyl) 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2-piperidin-1-ylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (2-piperidin-1-ylphenyl) 3-chloro-1-benzothiophene-2-carboxylate is O=C(Oc1ccccc1N1CCCCC1)c1sc2ccccc2c1Cl.
What is the InChIKey of (2-piperidin-1-ylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is NDZBHJNBSNUPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO2S/c21-18-14-8-2-5-11-17(14)25-19(18)20(23)24-16-10-4-3-9-15(16)22-12-6-1-7-13-22/h2-5,8-11H,1,6-7,12-13H2.
What are the key properties of (2-piperidin-1-ylphenyl) 3-chloro-1-benzothiophene-2-carboxylate?
(2-piperidin-1-ylphenyl) 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 371.89 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-piperidin-1-ylphenyl) 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2812902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).