N-[3-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

C27H24N6O2S2 — CID 53305551

IUPACN-[3-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
SMILESN#CCSc1nnc(Cc2c(NC(=O)c3ccccc3)sc3c2CCCC3)n1NC(=O)c1ccccc1
InChIInChI=1S/C27H24N6O2S2/c28-15-16-36-27-31-30-23(33(27)32-25(35)19-11-5-2-6-12-19)17-21-20-13-7-8-14-22(20)37-26(21)29-24(34)18-9-3-1-4-10-18/h1-6,9-12H,7-8,13-14,16-17H2,(H,29,34)(H,32,35)
InChIKeyQHGYHFWTKKIXPB-UHFFFAOYSA-N
MW528.66 g/mol
LogP5.06
Rot. Bonds8

About N-[3-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

N-[3-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (PubChem CID 53305551) has the molecular formula C27H24N6O2S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[3-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
PubChem CID53305551
Molecular FormulaC27H24N6O2S2
Molecular Weight528.66 g/mol
Exact Mass528.14
IUPAC NameN-[3-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
SMILESN#CCSc1nnc(Cc2c(NC(=O)c3ccccc3)sc3c2CCCC3)n1NC(=O)c1ccccc1
InChIInChI=1S/C27H24N6O2S2/c28-15-16-36-27-31-30-23(33(27)32-25(35)19-11-5-2-6-12-19)17-21-20-13-7-8-14-22(20)37-26(21)29-24(34)18-9-3-1-4-10-18/h1-6,9-12H,7-8,13-14,16-17H2,(H,29,34)(H,32,35)
InChIKeyQHGYHFWTKKIXPB-UHFFFAOYSA-N
XLogP5.06
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide with MolForge

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Related Compounds

N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide
CID 53305550
N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[[5-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide
CID 53305106
N-[3-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-4-yl]benzamide
CID 53304650
N-[3-[[4-acetamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloroacetamide
CID 53305716
N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]benzamide
CID 53305399
3-[[3-[[5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-benzamido-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]propanoic acid
CID 53305553
N-[3-[[4-acetamido-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 53305555
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 832523
(2-benzamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl-cyclohexylazanium
CID 7047214
N-[3-[[4-acetamido-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloroacetamide
CID 53305554
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 3135074
N-(3-formyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 833794

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The IUPAC name of N-[3-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (CID 53305551) is N-[3-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is N#CCSc1nnc(Cc2c(NC(=O)c3ccccc3)sc3c2CCCC3)n1NC(=O)c1ccccc1.
What is the InChIKey of N-[3-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
The InChIKey is QHGYHFWTKKIXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2S2/c28-15-16-36-27-31-30-23(33(27)32-25(35)19-11-5-2-6-12-19)17-21-20-13-7-8-14-22(20)37-26(21)29-24(34)18-9-3-1-4-10-18/h1-6,9-12H,7-8,13-14,16-17H2,(H,29,34)(H,32,35).
What are the key properties of N-[3-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide?
N-[3-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide has a molecular weight of 528.66 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-benzamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is sourced from PubChem (CID 53305551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).