N-[5-chloro-2-(2-methoxyethoxy)phenyl]-3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophene-2-carboxamide

C26H21ClFNO5S — CID 141470884

IUPACN-[5-chloro-2-(2-methoxyethoxy)phenyl]-3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophene-2-carboxamide
SMILESCOCCOc1ccc(Cl)cc1NC(=O)c1sc2ccccc2c1OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C26H21ClFNO5S/c1-32-12-13-33-22-11-8-17(27)14-20(22)29-26(31)25-24(19-4-2-3-5-23(19)35-25)34-15-21(30)16-6-9-18(28)10-7-16/h2-11,14H,12-13,15H2,1H3,(H,29,31)
InChIKeyAJGXRWMGXJHRFZ-UHFFFAOYSA-N
MW513.97 g/mol
LogP6.23
Rot. Bonds10

About N-[5-chloro-2-(2-methoxyethoxy)phenyl]-3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophene-2-carboxamide

N-[5-chloro-2-(2-methoxyethoxy)phenyl]-3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophene-2-carboxamide (PubChem CID 141470884) has the molecular formula C26H21ClFNO5S and a molecular weight of 513.97 g/mol. Its IUPAC name is N-[5-chloro-2-(2-methoxyethoxy)phenyl]-3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(2-methoxyethoxy)phenyl]-3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophene-2-carboxamide
PubChem CID141470884
Molecular FormulaC26H21ClFNO5S
Molecular Weight513.97 g/mol
Exact Mass513.08
IUPAC NameN-[5-chloro-2-(2-methoxyethoxy)phenyl]-3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophene-2-carboxamide
SMILESCOCCOc1ccc(Cl)cc1NC(=O)c1sc2ccccc2c1OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C26H21ClFNO5S/c1-32-12-13-33-22-11-8-17(27)14-20(22)29-26(31)25-24(19-4-2-3-5-23(19)35-25)34-15-21(30)16-6-9-18(28)10-7-16/h2-11,14H,12-13,15H2,1H3,(H,29,31)
InChIKeyAJGXRWMGXJHRFZ-UHFFFAOYSA-N
XLogP6.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.97
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(2-methoxyethoxy)phenyl]-3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-chloro-2-(2-methoxyethoxy)phenyl]-3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophene-2-carboxamide (CID 141470884) is N-[5-chloro-2-(2-methoxyethoxy)phenyl]-3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(2-methoxyethoxy)phenyl]-3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-chloro-2-(2-methoxyethoxy)phenyl]-3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophene-2-carboxamide is COCCOc1ccc(Cl)cc1NC(=O)c1sc2ccccc2c1OCC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[5-chloro-2-(2-methoxyethoxy)phenyl]-3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophene-2-carboxamide?
The InChIKey is AJGXRWMGXJHRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFNO5S/c1-32-12-13-33-22-11-8-17(27)14-20(22)29-26(31)25-24(19-4-2-3-5-23(19)35-25)34-15-21(30)16-6-9-18(28)10-7-16/h2-11,14H,12-13,15H2,1H3,(H,29,31).
What are the key properties of N-[5-chloro-2-(2-methoxyethoxy)phenyl]-3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophene-2-carboxamide?
N-[5-chloro-2-(2-methoxyethoxy)phenyl]-3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophene-2-carboxamide has a molecular weight of 513.97 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(2-methoxyethoxy)phenyl]-3-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 141470884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).