N-[2-chloro-6-(3-chloro-4-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide

C24H19Cl2FN2O4S2 — CID 131983758

IUPACN-[2-chloro-6-(3-chloro-4-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(c1ccc2sc(C(=O)Nc3cc(Cl)nc(Oc4ccc(F)c(Cl)c4)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)28-15-10-21(26)29-22(11-15)33-16-5-6-18(27)17(25)12-16/h4-12H,1-3H3,(H,28,29,30)
InChIKeyHYJIBGOAGJEWHN-UHFFFAOYSA-N
MW553.46 g/mol
LogP7.07
Rot. Bonds6

About N-[2-chloro-6-(3-chloro-4-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide

N-[2-chloro-6-(3-chloro-4-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 131983758) has the molecular formula C24H19Cl2FN2O4S2 and a molecular weight of 553.46 g/mol. Its IUPAC name is N-[2-chloro-6-(3-chloro-4-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-6-(3-chloro-4-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID131983758
Molecular FormulaC24H19Cl2FN2O4S2
Molecular Weight553.46 g/mol
Exact Mass552.01
IUPAC NameN-[2-chloro-6-(3-chloro-4-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(c1ccc2sc(C(=O)Nc3cc(Cl)nc(Oc4ccc(F)c(Cl)c4)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)28-15-10-21(26)29-22(11-15)33-16-5-6-18(27)17(25)12-16/h4-12H,1-3H3,(H,28,29,30)
InChIKeyHYJIBGOAGJEWHN-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'}

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Related Compounds

N-[3-chloro-5-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide
CID 131983735
N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-1-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]quinoxaline-7-carboxamide
CID 131984102
N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dioxothiolan-2-yl)-1-benzothiophene-2-carboxamide
CID 131983884
N-[2-chloro-6-(3,4-dichlorophenoxy)-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide
CID 131983998
5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carbonyl chloride
CID 131983756
N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dihydroxythiolan-2-yl)-1-benzothiophene-2-carboxamide
CID 131983885
N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxamide
CID 131984111
N-[3-chloro-5-[2-(4-chlorophenyl)propan-2-yl]phenyl]-5-[(methylsulfonimidoyl)methyl]-1-benzothiophene-2-carboxamide
CID 131983707
N-[3-chloro-5-[2-[3-(1-methylpyrazol-4-yl)-5-propan-2-yloxyphenyl]propan-2-yl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide
CID 86763113
N-[3-[(2-fluorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 170943949
N-[3-chloro-5-[3-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide
CID 121267171
4-(3-chloro-4-fluorophenoxy)-N-methylsulfonylbenzamide
CID 66767262

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(3-chloro-4-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-chloro-6-(3-chloro-4-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide (CID 131983758) is N-[2-chloro-6-(3-chloro-4-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-chloro-6-(3-chloro-4-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-chloro-6-(3-chloro-4-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide is CC(C)(c1ccc2sc(C(=O)Nc3cc(Cl)nc(Oc4ccc(F)c(Cl)c4)c3)cc2c1)S(C)(=O)=O.
What is the InChIKey of N-[2-chloro-6-(3-chloro-4-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is HYJIBGOAGJEWHN-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)28-15-10-21(26)29-22(11-15)33-16-5-6-18(27)17(25)12-16/h4-12H,1-3H3,(H,28,29,30).
What are the key properties of N-[2-chloro-6-(3-chloro-4-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?
N-[2-chloro-6-(3-chloro-4-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-(3-chloro-4-fluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 131983758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).