N-(3-methyl-1-phenylbutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

C20H23NOS — CID 18138361

IUPACN-(3-methyl-1-phenylbutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCC(C)CC(NC(=O)C1Cc2ccccc2S1)c1ccccc1
InChIInChI=1S/C20H23NOS/c1-14(2)12-17(15-8-4-3-5-9-15)21-20(22)19-13-16-10-6-7-11-18(16)23-19/h3-11,14,17,19H,12-13H2,1-2H3,(H,21,22)
InChIKeyIVTBMCDKCXZFED-UHFFFAOYSA-N
MW325.48 g/mol
LogP4.61
Rot. Bonds5

About N-(3-methyl-1-phenylbutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

N-(3-methyl-1-phenylbutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 18138361) has the molecular formula C20H23NOS and a molecular weight of 325.48 g/mol. Its IUPAC name is N-(3-methyl-1-phenylbutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-1-phenylbutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID18138361
Molecular FormulaC20H23NOS
Molecular Weight325.48 g/mol
Exact Mass325.15
IUPAC NameN-(3-methyl-1-phenylbutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCC(C)CC(NC(=O)C1Cc2ccccc2S1)c1ccccc1
InChIInChI=1S/C20H23NOS/c1-14(2)12-17(15-8-4-3-5-9-15)21-20(22)19-13-16-10-6-7-11-18(16)23-19/h3-11,14,17,19H,12-13H2,1-2H3,(H,21,22)
InChIKeyIVTBMCDKCXZFED-UHFFFAOYSA-N
XLogP4.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-2-hydroxy-1-phenylethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 103772752
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid
CID 43354086
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid
CID 43171234
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxybutanoic acid
CID 43170318
methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)propanoate
CID 60712541
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
CID 61243493
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
N-(dicyclopropylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42938008
N-(2-aminopropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217051
methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxypropanoate
CID 43409716
N-[2-methyl-1-(4-propylphenyl)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 18272245
3-[4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)phenyl]-2-methylpropanoic acid
CID 120541446

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-phenylbutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-methyl-1-phenylbutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 18138361) is N-(3-methyl-1-phenylbutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-methyl-1-phenylbutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-methyl-1-phenylbutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is CC(C)CC(NC(=O)C1Cc2ccccc2S1)c1ccccc1.
What is the InChIKey of N-(3-methyl-1-phenylbutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is IVTBMCDKCXZFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NOS/c1-14(2)12-17(15-8-4-3-5-9-15)21-20(22)19-13-16-10-6-7-11-18(16)23-19/h3-11,14,17,19H,12-13H2,1-2H3,(H,21,22).
What are the key properties of N-(3-methyl-1-phenylbutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-(3-methyl-1-phenylbutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 325.48 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-phenylbutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18138361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).