N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H21N5O2S2 — CID 2222450

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#Cc1c(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C25H21N5O2S2/c26-14-19-17-10-5-7-13-21(17)34-24(19)27-22(32)15-33-25-29-28-23(18-11-4-6-12-20(18)31)30(25)16-8-2-1-3-9-16/h1-4,6,8-9,11-12,31H,5,7,10,13,15H2,(H,27,32)
InChIKeyFUGKYNGSNZCCCZ-UHFFFAOYSA-N
MW487.61 g/mol
LogP5.18
Rot. Bonds6

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2222450) has the molecular formula C25H21N5O2S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2222450
Molecular FormulaC25H21N5O2S2
Molecular Weight487.61 g/mol
Exact Mass487.11
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#Cc1c(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C25H21N5O2S2/c26-14-19-17-10-5-7-13-21(17)34-24(19)27-22(32)15-33-25-29-28-23(18-11-4-6-12-20(18)31)30(25)16-8-2-1-3-9-16/h1-4,6,8-9,11-12,31H,5,7,10,13,15H2,(H,27,32)
InChIKeyFUGKYNGSNZCCCZ-UHFFFAOYSA-N
XLogP5.18
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-[5-(4-methoxy-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 3132278
2-{[4-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2237518
N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-[4-(4-methoxy-phenyl)-5-(2-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 3142169
N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-[5-(4-hydroxy-phenyl)-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 3167861
N-(2-cyanophenyl)-2-((5-(2-hydroxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 1248087
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[5-(2-hydroxy-phenyl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644743
N-[3-cyano-4-(4-fluorophenyl)-5-methylthiophen-2-yl]-2-[[5-(4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135817229
2-{[5-(2-hydroxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 1243187
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-{[4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2230080
N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))-2-[5-(2-methoxyphenyl)-4-methyl(1,2,4-triazol-3-ylthio)]acetamide
CID 1151358
N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-2-[(5-phenyl-4-phenyl-4h-[1,2,4]triazol-3-yl)sulfanyl]acetamide
CID 3985281
N-(3-fluorophenyl)-2-{[5-(2-hydroxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1220881

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2222450) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FUGKYNGSNZCCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S2/c26-14-19-17-10-5-7-13-21(17)34-24(19)27-22(32)15-33-25-29-28-23(18-11-4-6-12-20(18)31)30(25)16-8-2-1-3-9-16/h1-4,6,8-9,11-12,31H,5,7,10,13,15H2,(H,27,32).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 487.61 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2222450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).