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

C24H19ClF2N2O4S2 — CID 131983657

IUPACN-[2-chloro-6-(3,4-difluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(c1ccc2sc(C(=O)Nc3cc(Cl)nc(Oc4ccc(F)c(F)c4)c3)cc2c1)S(C)(=O)=O
InChIInChI=1S/C24H19ClF2N2O4S2/c1-24(2,35(3,31)32)14-4-7-19-13(8-14)9-20(34-19)23(30)28-15-10-21(25)29-22(11-15)33-16-5-6-17(26)18(27)12-16/h4-12H,1-3H3,(H,28,29,30)
InChIKeyYPLXXAZLCDMCIM-UHFFFAOYSA-N
MW537.01 g/mol
LogP6.55
Rot. Bonds6

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

N-[2-chloro-6-(3,4-difluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 131983657) has the molecular formula C24H19ClF2N2O4S2 and a molecular weight of 537.01 g/mol. Its IUPAC name is N-[2-chloro-6-(3,4-difluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-6-(3,4-difluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID131983657
Molecular FormulaC24H19ClF2N2O4S2
Molecular Weight537.01 g/mol
Exact Mass536.04
IUPAC NameN-[2-chloro-6-(3,4-difluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(c1ccc2sc(C(=O)Nc3cc(Cl)nc(Oc4ccc(F)c(F)c4)c3)cc2c1)S(C)(=O)=O
InChIInChI=1S/C24H19ClF2N2O4S2/c1-24(2,35(3,31)32)14-4-7-19-13(8-14)9-20(34-19)23(30)28-15-10-21(25)29-22(11-15)33-16-5-6-17(26)18(27)12-16/h4-12H,1-3H3,(H,28,29,30)
InChIKeyYPLXXAZLCDMCIM-UHFFFAOYSA-N
XLogP6.55
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.01
LogP ≤ 56.55
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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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(3,4-difluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-chloro-6-(3,4-difluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide (CID 131983657) is N-[2-chloro-6-(3,4-difluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-chloro-6-(3,4-difluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-chloro-6-(3,4-difluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide is CC(C)(c1ccc2sc(C(=O)Nc3cc(Cl)nc(Oc4ccc(F)c(F)c4)c3)cc2c1)S(C)(=O)=O.
What is the InChIKey of N-[2-chloro-6-(3,4-difluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is YPLXXAZLCDMCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N2O4S2/c1-24(2,35(3,31)32)14-4-7-19-13(8-14)9-20(34-19)23(30)28-15-10-21(25)29-22(11-15)33-16-5-6-17(26)18(27)12-16/h4-12H,1-3H3,(H,28,29,30).
What are the key properties of N-[2-chloro-6-(3,4-difluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?
N-[2-chloro-6-(3,4-difluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 537.01 g/mol, XLogP of 6.55, 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-(3,4-difluorophenoxy)-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 131983657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).