N-[2-chloro-6-(4-chloro-2-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide

C24H19Cl2FN2O4S2 — CID 131983769

IUPACN-[2-chloro-6-(4-chloro-2-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(c1ccc2sc(C(=O)Nc3cc(Cl)nc(Oc4ccc(Cl)cc4F)c3)cc2c1)S(C)(=O)=O
InChIInChI=1S/C24H19Cl2FN2O4S2/c1-24(2,35(3,31)32)14-4-7-19-13(8-14)9-20(34-19)23(30)28-16-11-21(26)29-22(12-16)33-18-6-5-15(25)10-17(18)27/h4-12H,1-3H3,(H,28,29,30)
InChIKeyABQQUHCCSIBPLC-UHFFFAOYSA-N
MW553.46 g/mol
LogP7.07
Rot. Bonds6

About N-[2-chloro-6-(4-chloro-2-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide

N-[2-chloro-6-(4-chloro-2-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 131983769) has the molecular formula C24H19Cl2FN2O4S2 and a molecular weight of 553.46 g/mol. Its IUPAC name is N-[2-chloro-6-(4-chloro-2-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-6-(4-chloro-2-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID131983769
Molecular FormulaC24H19Cl2FN2O4S2
Molecular Weight553.46 g/mol
Exact Mass552.01
IUPAC NameN-[2-chloro-6-(4-chloro-2-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(c1ccc2sc(C(=O)Nc3cc(Cl)nc(Oc4ccc(Cl)cc4F)c3)cc2c1)S(C)(=O)=O
InChIInChI=1S/C24H19Cl2FN2O4S2/c1-24(2,35(3,31)32)14-4-7-19-13(8-14)9-20(34-19)23(30)28-16-11-21(26)29-22(12-16)33-18-6-5-15(25)10-17(18)27/h4-12H,1-3H3,(H,28,29,30)
InChIKeyABQQUHCCSIBPLC-UHFFFAOYSA-N
XLogP7.07
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.46
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[2-chloro-6-(4-chloro-2-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide 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 N-[2-chloro-6-(4-chloro-2-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-chloro-6-(4-chloro-2-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide (CID 131983769) is N-[2-chloro-6-(4-chloro-2-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-chloro-6-(4-chloro-2-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-chloro-6-(4-chloro-2-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide is CC(C)(c1ccc2sc(C(=O)Nc3cc(Cl)nc(Oc4ccc(Cl)cc4F)c3)cc2c1)S(C)(=O)=O.
What is the InChIKey of N-[2-chloro-6-(4-chloro-2-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is ABQQUHCCSIBPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2FN2O4S2/c1-24(2,35(3,31)32)14-4-7-19-13(8-14)9-20(34-19)23(30)28-16-11-21(26)29-22(12-16)33-18-6-5-15(25)10-17(18)27/h4-12H,1-3H3,(H,28,29,30).
What are the key properties of N-[2-chloro-6-(4-chloro-2-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?
N-[2-chloro-6-(4-chloro-2-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 553.46 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-(4-chloro-2-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 131983769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).