N-(2-benzylsulfinylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

C18H19NO2S2 — CID 146121654

IUPACN-(2-benzylsulfinylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCS(=O)Cc1ccccc1)C1Cc2ccccc2S1
InChIInChI=1S/C18H19NO2S2/c20-18(17-12-15-8-4-5-9-16(15)22-17)19-10-11-23(21)13-14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H,19,20)
InChIKeyWDPJDGSIWROOHE-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.77
Rot. Bonds6

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

N-(2-benzylsulfinylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 146121654) has the molecular formula C18H19NO2S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-(2-benzylsulfinylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfinylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID146121654
Molecular FormulaC18H19NO2S2
Molecular Weight345.49 g/mol
Exact Mass345.09
IUPAC NameN-(2-benzylsulfinylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCS(=O)Cc1ccccc1)C1Cc2ccccc2S1
InChIInChI=1S/C18H19NO2S2/c20-18(17-12-15-8-4-5-9-16(15)22-17)19-10-11-23(21)13-14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H,19,20)
InChIKeyWDPJDGSIWROOHE-UHFFFAOYSA-N
XLogP2.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 17454302
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
N-(2-aminoethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119383954
N-[3-[benzyl(methyl)amino]propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42896202
N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217188
N-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79214512
N-[2-(3-chlorophenyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 18136802
2-(2-benzylsulfinylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 119184717
N-(3-methoxypropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309548
N-(2-piperazin-1-ylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217959
N-(2-pyrrolidin-1-ylsulfonylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 77086366
(2R)-N-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 40804538

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfinylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-benzylsulfinylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 146121654) is N-(2-benzylsulfinylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-benzylsulfinylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-benzylsulfinylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is O=C(NCCS(=O)Cc1ccccc1)C1Cc2ccccc2S1.
What is the InChIKey of N-(2-benzylsulfinylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is WDPJDGSIWROOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S2/c20-18(17-12-15-8-4-5-9-16(15)22-17)19-10-11-23(21)13-14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H,19,20).
What are the key properties of N-(2-benzylsulfinylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-(2-benzylsulfinylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfinylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 146121654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).