3-(1-benzothiophen-2-yl)-7-(1-methylpiperidin-4-yl)oxychromen-2-one

C23H21NO3S — CID 57384055

IUPAC3-(1-benzothiophen-2-yl)-7-(1-methylpiperidin-4-yl)oxychromen-2-one
SMILESCN1CCC(Oc2ccc3cc(-c4cc5ccccc5s4)c(=O)oc3c2)CC1
InChIInChI=1S/C23H21NO3S/c1-24-10-8-17(9-11-24)26-18-7-6-15-12-19(23(25)27-20(15)14-18)22-13-16-4-2-3-5-21(16)28-22/h2-7,12-14,17H,8-11H2,1H3
InChIKeyLWNCYKLFXNAHBB-UHFFFAOYSA-N
MW391.49 g/mol
LogP5.15
Rot. Bonds3

About 3-(1-benzothiophen-2-yl)-7-(1-methylpiperidin-4-yl)oxychromen-2-one

3-(1-benzothiophen-2-yl)-7-(1-methylpiperidin-4-yl)oxychromen-2-one (PubChem CID 57384055) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-7-(1-methylpiperidin-4-yl)oxychromen-2-one.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-7-(1-methylpiperidin-4-yl)oxychromen-2-one
PubChem CID57384055
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name3-(1-benzothiophen-2-yl)-7-(1-methylpiperidin-4-yl)oxychromen-2-one
SMILESCN1CCC(Oc2ccc3cc(-c4cc5ccccc5s4)c(=O)oc3c2)CC1
InChIInChI=1S/C23H21NO3S/c1-24-10-8-17(9-11-24)26-18-7-6-15-12-19(23(25)27-20(15)14-18)22-13-16-4-2-3-5-21(16)28-22/h2-7,12-14,17H,8-11H2,1H3
InChIKeyLWNCYKLFXNAHBB-UHFFFAOYSA-N
XLogP5.15
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1-benzothiophen-2-yl)-7-(1-methylpiperidin-4-yl)oxychromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
The IUPAC name of 3-(1-benzothiophen-2-yl)-7-(1-methylpiperidin-4-yl)oxychromen-2-one (CID 57384055) is 3-(1-benzothiophen-2-yl)-7-(1-methylpiperidin-4-yl)oxychromen-2-one.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-7-(1-methylpiperidin-4-yl)oxychromen-2-one is CN1CCC(Oc2ccc3cc(-c4cc5ccccc5s4)c(=O)oc3c2)CC1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
The InChIKey is LWNCYKLFXNAHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-24-10-8-17(9-11-24)26-18-7-6-15-12-19(23(25)27-20(15)14-18)22-13-16-4-2-3-5-21(16)28-22/h2-7,12-14,17H,8-11H2,1H3.
What are the key properties of 3-(1-benzothiophen-2-yl)-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
3-(1-benzothiophen-2-yl)-7-(1-methylpiperidin-4-yl)oxychromen-2-one has a molecular weight of 391.49 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-7-(1-methylpiperidin-4-yl)oxychromen-2-one is sourced from PubChem (CID 57384055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).