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

C24H20ClFN2O4S2 — CID 131983653

IUPACN-[2-(4-chlorophenoxy)-6-fluoro-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(c1ccc2sc(C(=O)Nc3cc(F)nc(Oc4ccc(Cl)cc4)c3)cc2c1)S(C)(=O)=O
InChIInChI=1S/C24H20ClFN2O4S2/c1-24(2,34(3,30)31)15-4-9-19-14(10-15)11-20(33-19)23(29)27-17-12-21(26)28-22(13-17)32-18-7-5-16(25)6-8-18/h4-13H,1-3H3,(H,27,28,29)
InChIKeyZSVYWVHKABEARI-UHFFFAOYSA-N
MW519.02 g/mol
LogP6.41
Rot. Bonds6

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

N-[2-(4-chlorophenoxy)-6-fluoro-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 131983653) has the molecular formula C24H20ClFN2O4S2 and a molecular weight of 519.02 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)-6-fluoro-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)-6-fluoro-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID131983653
Molecular FormulaC24H20ClFN2O4S2
Molecular Weight519.02 g/mol
Exact Mass518.05
IUPAC NameN-[2-(4-chlorophenoxy)-6-fluoro-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(c1ccc2sc(C(=O)Nc3cc(F)nc(Oc4ccc(Cl)cc4)c3)cc2c1)S(C)(=O)=O
InChIInChI=1S/C24H20ClFN2O4S2/c1-24(2,34(3,30)31)15-4-9-19-14(10-15)11-20(33-19)23(29)27-17-12-21(26)28-22(13-17)32-18-7-5-16(25)6-8-18/h4-13H,1-3H3,(H,27,28,29)
InChIKeyZSVYWVHKABEARI-UHFFFAOYSA-N
XLogP6.41
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.02
LogP ≤ 56.41
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-(4-chlorophenoxy)-6-fluoro-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(4-chlorophenoxy)-6-fluoro-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide (CID 131983653) is N-[2-(4-chlorophenoxy)-6-fluoro-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)-6-fluoro-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)-6-fluoro-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide is CC(C)(c1ccc2sc(C(=O)Nc3cc(F)nc(Oc4ccc(Cl)cc4)c3)cc2c1)S(C)(=O)=O.
What is the InChIKey of N-[2-(4-chlorophenoxy)-6-fluoro-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is ZSVYWVHKABEARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O4S2/c1-24(2,34(3,30)31)15-4-9-19-14(10-15)11-20(33-19)23(29)27-17-12-21(26)28-22(13-17)32-18-7-5-16(25)6-8-18/h4-13H,1-3H3,(H,27,28,29).
What are the key properties of N-[2-(4-chlorophenoxy)-6-fluoro-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?
N-[2-(4-chlorophenoxy)-6-fluoro-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 519.02 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)-6-fluoro-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 131983653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).