N-[2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]ethylsulfonyl]acetamide

C21H21N3O4S2 — CID 59497302

IUPACN-[2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]ethylsulfonyl]acetamide
SMILESCC(=O)NS(=O)(=O)CCn1c(=O)n(Cc2csc3cccc(C)c23)c2ccccc21
InChIInChI=1S/C21H21N3O4S2/c1-14-6-5-9-19-20(14)16(13-29-19)12-24-18-8-4-3-7-17(18)23(21(24)26)10-11-30(27,28)22-15(2)25/h3-9,13H,10-12H2,1-2H3,(H,22,25)
InChIKeyWTECFQDGAJOYRC-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.84
Rot. Bonds6

About N-[2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]ethylsulfonyl]acetamide

N-[2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]ethylsulfonyl]acetamide (PubChem CID 59497302) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]ethylsulfonyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]ethylsulfonyl]acetamide
PubChem CID59497302
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC NameN-[2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]ethylsulfonyl]acetamide
SMILESCC(=O)NS(=O)(=O)CCn1c(=O)n(Cc2csc3cccc(C)c23)c2ccccc21
InChIInChI=1S/C21H21N3O4S2/c1-14-6-5-9-19-20(14)16(13-29-19)12-24-18-8-4-3-7-17(18)23(21(24)26)10-11-30(27,28)22-15(2)25/h3-9,13H,10-12H2,1-2H3,(H,22,25)
InChIKeyWTECFQDGAJOYRC-UHFFFAOYSA-N
XLogP2.84
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(benzenesulfonyl)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]acetamide
CID 25124870
(2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
CID 59497444
3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]propanoic acid
CID 59497631
3-[6-(2-hydroxyethylcarbamoyl)-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
CID 59497385
3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid
CID 25126550
3-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylcarbamoyl]-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
CID 59497632
ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate
CID 67359317
4-[1-[(4-methyl-1-benzothiophen-3-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid;propan-2-ol
CID 68683957
carbonic acid;1-(cyclopentylmethyl)-3-[(1,4-dimethylindol-3-yl)methyl]benzimidazol-2-one
CID 67361289
3-[3-[(1-methylindol-7-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
CID 56663296
(4-methyl-1-benzothiophen-3-yl)methyl 2,2,2-trifluoroacetate
CID 11208073
1-ethyl-3-(2-ethylsulfonylethyl)benzimidazol-2-one
CID 115663107

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]ethylsulfonyl]acetamide?
The IUPAC name of N-[2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]ethylsulfonyl]acetamide (CID 59497302) is N-[2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]ethylsulfonyl]acetamide.
What is the SMILES notation for N-[2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]ethylsulfonyl]acetamide?
The canonical SMILES for N-[2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]ethylsulfonyl]acetamide is CC(=O)NS(=O)(=O)CCn1c(=O)n(Cc2csc3cccc(C)c23)c2ccccc21.
What is the InChIKey of N-[2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]ethylsulfonyl]acetamide?
The InChIKey is WTECFQDGAJOYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-14-6-5-9-19-20(14)16(13-29-19)12-24-18-8-4-3-7-17(18)23(21(24)26)10-11-30(27,28)22-15(2)25/h3-9,13H,10-12H2,1-2H3,(H,22,25).
What are the key properties of N-[2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]ethylsulfonyl]acetamide?
N-[2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]ethylsulfonyl]acetamide has a molecular weight of 443.55 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]ethylsulfonyl]acetamide is sourced from PubChem (CID 59497302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).