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

C17H20N6O2S2 — CID 53305717

IUPACN-[3-[[4-acetamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESCC(=O)Nc1sc2c(c1Cc1nnc(SCC#N)n1NC(C)=O)CCCC2
InChIInChI=1S/C17H20N6O2S2/c1-10(24)19-16-13(12-5-3-4-6-14(12)27-16)9-15-20-21-17(26-8-7-18)23(15)22-11(2)25/h3-6,8-9H2,1-2H3,(H,19,24)(H,22,25)
InChIKeyQJXQNPUOXVXJKG-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.47
Rot. Bonds6

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

N-[3-[[4-acetamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 53305717) has the molecular formula C17H20N6O2S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is N-[3-[[4-acetamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-acetamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
PubChem CID53305717
Molecular FormulaC17H20N6O2S2
Molecular Weight404.52 g/mol
Exact Mass404.11
IUPAC NameN-[3-[[4-acetamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESCC(=O)Nc1sc2c(c1Cc1nnc(SCC#N)n1NC(C)=O)CCCC2
InChIInChI=1S/C17H20N6O2S2/c1-10(24)19-16-13(12-5-3-4-6-14(12)27-16)9-15-20-21-17(26-8-7-18)23(15)22-11(2)25/h3-6,8-9H2,1-2H3,(H,19,24)(H,22,25)
InChIKeyQJXQNPUOXVXJKG-UHFFFAOYSA-N
XLogP2.47
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-acetamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The IUPAC name of N-[3-[[4-acetamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 53305717) is N-[3-[[4-acetamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.
What is the SMILES notation for N-[3-[[4-acetamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The canonical SMILES for N-[3-[[4-acetamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is CC(=O)Nc1sc2c(c1Cc1nnc(SCC#N)n1NC(C)=O)CCCC2.
What is the InChIKey of N-[3-[[4-acetamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The InChIKey is QJXQNPUOXVXJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S2/c1-10(24)19-16-13(12-5-3-4-6-14(12)27-16)9-15-20-21-17(26-8-7-18)23(15)22-11(2)25/h3-6,8-9H2,1-2H3,(H,19,24)(H,22,25).
What are the key properties of N-[3-[[4-acetamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
N-[3-[[4-acetamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 404.52 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-acetamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 53305717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).