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

C22H22N6O2S2 — CID 53305550

IUPACN-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide
SMILESCC(=O)Nc1sc2c(c1Cc1nnc(SCC#N)n1NC(=O)c1ccccc1)CCCC2
InChIInChI=1S/C22H22N6O2S2/c1-14(29)24-21-17(16-9-5-6-10-18(16)32-21)13-19-25-26-22(31-12-11-23)28(19)27-20(30)15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-10,12-13H2,1H3,(H,24,29)(H,27,30)
InChIKeyKHPWKCOFVQNLDH-UHFFFAOYSA-N
MW466.59 g/mol
LogP3.77
Rot. Bonds7

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

N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide (PubChem CID 53305550) has the molecular formula C22H22N6O2S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide
PubChem CID53305550
Molecular FormulaC22H22N6O2S2
Molecular Weight466.59 g/mol
Exact Mass466.12
IUPAC NameN-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide
SMILESCC(=O)Nc1sc2c(c1Cc1nnc(SCC#N)n1NC(=O)c1ccccc1)CCCC2
InChIInChI=1S/C22H22N6O2S2/c1-14(29)24-21-17(16-9-5-6-10-18(16)32-21)13-19-25-26-22(31-12-11-23)28(19)27-20(30)15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-10,12-13H2,1H3,(H,24,29)(H,27,30)
InChIKeyKHPWKCOFVQNLDH-UHFFFAOYSA-N
XLogP3.77
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
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-[[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
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-[(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
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]-2-chloroacetamide
CID 53305554
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 832523
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 902348
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-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 4803297

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide?
The IUPAC name of 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) is N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide.
What is the SMILES notation for N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide?
The canonical SMILES for N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide is CC(=O)Nc1sc2c(c1Cc1nnc(SCC#N)n1NC(=O)c1ccccc1)CCCC2.
What is the InChIKey of N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide?
The InChIKey is KHPWKCOFVQNLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S2/c1-14(29)24-21-17(16-9-5-6-10-18(16)32-21)13-19-25-26-22(31-12-11-23)28(19)27-20(30)15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-10,12-13H2,1H3,(H,24,29)(H,27,30).
What are the key properties of N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide?
N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide has a molecular weight of 466.59 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 53305550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).