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

C25H20ClF3N2O5S2 — CID 131983704

IUPACN-[2-chloro-6-[4-(trifluoromethoxy)phenoxy]-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(c1ccc2sc(C(=O)Nc3cc(Cl)nc(Oc4ccc(OC(F)(F)F)cc4)c3)cc2c1)S(C)(=O)=O
InChIInChI=1S/C25H20ClF3N2O5S2/c1-24(2,38(3,33)34)15-4-9-19-14(10-15)11-20(37-19)23(32)30-16-12-21(26)31-22(13-16)35-17-5-7-18(8-6-17)36-25(27,28)29/h4-13H,1-3H3,(H,30,31,32)
InChIKeyQLOAOAUYNZDVKQ-UHFFFAOYSA-N
MW585.03 g/mol
LogP7.17
Rot. Bonds7

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

N-[2-chloro-6-[4-(trifluoromethoxy)phenoxy]-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 131983704) has the molecular formula C25H20ClF3N2O5S2 and a molecular weight of 585.03 g/mol. Its IUPAC name is N-[2-chloro-6-[4-(trifluoromethoxy)phenoxy]-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-6-[4-(trifluoromethoxy)phenoxy]-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID131983704
Molecular FormulaC25H20ClF3N2O5S2
Molecular Weight585.03 g/mol
Exact Mass584.05
IUPAC NameN-[2-chloro-6-[4-(trifluoromethoxy)phenoxy]-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(c1ccc2sc(C(=O)Nc3cc(Cl)nc(Oc4ccc(OC(F)(F)F)cc4)c3)cc2c1)S(C)(=O)=O
InChIInChI=1S/C25H20ClF3N2O5S2/c1-24(2,38(3,33)34)15-4-9-19-14(10-15)11-20(37-19)23(32)30-16-12-21(26)31-22(13-16)35-17-5-7-18(8-6-17)36-25(27,28)29/h4-13H,1-3H3,(H,30,31,32)
InChIKeyQLOAOAUYNZDVKQ-UHFFFAOYSA-N
XLogP7.17
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.03
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(trifluoromethoxy)phenoxy]-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-chloro-6-[4-(trifluoromethoxy)phenoxy]-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide (CID 131983704) is N-[2-chloro-6-[4-(trifluoromethoxy)phenoxy]-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-chloro-6-[4-(trifluoromethoxy)phenoxy]-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-chloro-6-[4-(trifluoromethoxy)phenoxy]-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide is CC(C)(c1ccc2sc(C(=O)Nc3cc(Cl)nc(Oc4ccc(OC(F)(F)F)cc4)c3)cc2c1)S(C)(=O)=O.
What is the InChIKey of N-[2-chloro-6-[4-(trifluoromethoxy)phenoxy]-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is QLOAOAUYNZDVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O5S2/c1-24(2,38(3,33)34)15-4-9-19-14(10-15)11-20(37-19)23(32)30-16-12-21(26)31-22(13-16)35-17-5-7-18(8-6-17)36-25(27,28)29/h4-13H,1-3H3,(H,30,31,32).
What are the key properties of N-[2-chloro-6-[4-(trifluoromethoxy)phenoxy]-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide?
N-[2-chloro-6-[4-(trifluoromethoxy)phenoxy]-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 585.03 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-[4-(trifluoromethoxy)phenoxy]-4-pyridinyl]-5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 131983704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).