5-[[benzenesulfonyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide

C33H26N6O3S2 — CID 90766247

IUPAC5-[[benzenesulfonyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESN#Cc1ccc(Cn2cncc2C(Nc2ccc3sc(C(=O)NCc4ccncc4)cc3c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C33H26N6O3S2/c34-18-23-6-8-25(9-7-23)21-39-22-36-20-29(39)33(44(41,42)28-4-2-1-3-5-28)38-27-10-11-30-26(16-27)17-31(43-30)32(40)37-19-24-12-14-35-15-13-24/h1-17,20,22,33,38H,19,21H2,(H,37,40)
InChIKeyYJLUOESHRYGJSD-UHFFFAOYSA-N
MW618.74 g/mol
LogP5.93
Rot. Bonds10

About 5-[[benzenesulfonyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide

5-[[benzenesulfonyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 90766247) has the molecular formula C33H26N6O3S2 and a molecular weight of 618.74 g/mol. Its IUPAC name is 5-[[benzenesulfonyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[benzenesulfonyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID90766247
Molecular FormulaC33H26N6O3S2
Molecular Weight618.74 g/mol
Exact Mass618.15
IUPAC Name5-[[benzenesulfonyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESN#Cc1ccc(Cn2cncc2C(Nc2ccc3sc(C(=O)NCc4ccncc4)cc3c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C33H26N6O3S2/c34-18-23-6-8-25(9-7-23)21-39-22-36-20-29(39)33(44(41,42)28-4-2-1-3-5-28)38-27-10-11-30-26(16-27)17-31(43-30)32(40)37-19-24-12-14-35-15-13-24/h1-17,20,22,33,38H,19,21H2,(H,37,40)
InChIKeyYJLUOESHRYGJSD-UHFFFAOYSA-N
XLogP5.93
TPSA129.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 91180053
N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 70919647
5-[4-[benzoyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]phenyl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
CID 91611516
5-[4-[[1-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2-oxo-2-phenylethyl]amino]phenyl]-N,N-dimethylthiophene-2-carboxamide
CID 10030333
N-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1-benzothiophene-2-carboxamide
CID 122162683
4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-1-benzothiophene-2-carboxylic acid
CID 10293633
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 41311876
5-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 90716783
4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid
CID 45302589
4-N-(4-cyanophenyl)-2-N-(pyridin-4-ylmethyl)pyridine-2,4-dicarboxamide
CID 109087689
N-[(4-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 115577883
1-(benzenesulfonyl)-N-(pyridin-4-ylmethyl)indole-2-carboxamide
CID 71731527

Frequently Asked Questions

What is the IUPAC name of 5-[[benzenesulfonyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[[benzenesulfonyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide (CID 90766247) is 5-[[benzenesulfonyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[[benzenesulfonyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[[benzenesulfonyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide is N#Cc1ccc(Cn2cncc2C(Nc2ccc3sc(C(=O)NCc4ccncc4)cc3c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 5-[[benzenesulfonyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is YJLUOESHRYGJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N6O3S2/c34-18-23-6-8-25(9-7-23)21-39-22-36-20-29(39)33(44(41,42)28-4-2-1-3-5-28)38-27-10-11-30-26(16-27)17-31(43-30)32(40)37-19-24-12-14-35-15-13-24/h1-17,20,22,33,38H,19,21H2,(H,37,40).
What are the key properties of 5-[[benzenesulfonyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide?
5-[[benzenesulfonyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 618.74 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzenesulfonyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]amino]-N-(pyridin-4-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 90766247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).