N-(2-methoxy-2-phenylbutyl)-1-benzothiophene-2-carboxamide

C20H21NO2S — CID 90599598

IUPACN-(2-methoxy-2-phenylbutyl)-1-benzothiophene-2-carboxamide
SMILESCCC(CNC(=O)c1cc2ccccc2s1)(OC)c1ccccc1
InChIInChI=1S/C20H21NO2S/c1-3-20(23-2,16-10-5-4-6-11-16)14-21-19(22)18-13-15-9-7-8-12-17(15)24-18/h4-13H,3,14H2,1-2H3,(H,21,22)
InChIKeyXPSOXNDIXRFECG-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.58
Rot. Bonds6

About N-(2-methoxy-2-phenylbutyl)-1-benzothiophene-2-carboxamide

N-(2-methoxy-2-phenylbutyl)-1-benzothiophene-2-carboxamide (PubChem CID 90599598) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-(2-methoxy-2-phenylbutyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-2-phenylbutyl)-1-benzothiophene-2-carboxamide
PubChem CID90599598
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC NameN-(2-methoxy-2-phenylbutyl)-1-benzothiophene-2-carboxamide
SMILESCCC(CNC(=O)c1cc2ccccc2s1)(OC)c1ccccc1
InChIInChI=1S/C20H21NO2S/c1-3-20(23-2,16-10-5-4-6-11-16)14-21-19(22)18-13-15-9-7-8-12-17(15)24-18/h4-13H,3,14H2,1-2H3,(H,21,22)
InChIKeyXPSOXNDIXRFECG-UHFFFAOYSA-N
XLogP4.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-2-phenylbutyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-methoxy-2-phenylbutyl)-1-benzothiophene-2-carboxamide (CID 90599598) is N-(2-methoxy-2-phenylbutyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-methoxy-2-phenylbutyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-methoxy-2-phenylbutyl)-1-benzothiophene-2-carboxamide is CCC(CNC(=O)c1cc2ccccc2s1)(OC)c1ccccc1.
What is the InChIKey of N-(2-methoxy-2-phenylbutyl)-1-benzothiophene-2-carboxamide?
The InChIKey is XPSOXNDIXRFECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-3-20(23-2,16-10-5-4-6-11-16)14-21-19(22)18-13-15-9-7-8-12-17(15)24-18/h4-13H,3,14H2,1-2H3,(H,21,22).
What are the key properties of N-(2-methoxy-2-phenylbutyl)-1-benzothiophene-2-carboxamide?
N-(2-methoxy-2-phenylbutyl)-1-benzothiophene-2-carboxamide has a molecular weight of 339.46 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-2-phenylbutyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 90599598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).