2-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C28H30N4O2S — CID 84571305

IUPAC2-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)c1ccc(-c2nc3ccccc3n2CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIInChI=1S/C28H30N4O2S/c1-28(2,3)18-14-12-17(13-15-18)26-30-20-9-5-6-10-21(20)32(26)16-23(33)31-27-24(25(29)34)19-8-4-7-11-22(19)35-27/h5-6,9-10,12-15H,4,7-8,11,16H2,1-3H3,(H2,29,34)(H,31,33)
InChIKeyKZEQKSWLMZCRLE-UHFFFAOYSA-N
MW486.64 g/mol
LogP5.68
Rot. Bonds5

About 2-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 84571305) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID84571305
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Name2-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)c1ccc(-c2nc3ccccc3n2CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIInChI=1S/C28H30N4O2S/c1-28(2,3)18-14-12-17(13-15-18)26-30-20-9-5-6-10-21(20)32(26)16-23(33)31-27-24(25(29)34)19-8-4-7-11-22(19)35-27/h5-6,9-10,12-15H,4,7-8,11,16H2,1-3H3,(H2,29,34)(H,31,33)
InChIKeyKZEQKSWLMZCRLE-UHFFFAOYSA-N
XLogP5.68
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-tert-butylphenyl)-2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetamide
CID 84571294
2-[[2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 24576721
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 84571513
4-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]benzoic acid
CID 84572954
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 84571511
methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55538461
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-N-cyclohexylacetamide
CID 84571341
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 84572802
2-[[2-(4-oxoquinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 60585829
2-[[2-[(4R)-4-(4-tert-butylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2573630
2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 38934612
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(4-methylphenyl)ethanone
CID 84571531

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 84571305) is 2-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)c1ccc(-c2nc3ccccc3n2CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1.
What is the InChIKey of 2-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KZEQKSWLMZCRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-28(2,3)18-14-12-17(13-15-18)26-30-20-9-5-6-10-21(20)32(26)16-23(33)31-27-24(25(29)34)19-8-4-7-11-22(19)35-27/h5-6,9-10,12-15H,4,7-8,11,16H2,1-3H3,(H2,29,34)(H,31,33).
What are the key properties of 2-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 486.64 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 84571305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).