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

C24H23N5OS3 — CID 19723906

IUPAC2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCC(C)n1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1csc2ccccc12
InChIInChI=1S/C24H23N5OS3/c1-14(2)29-22(18-12-31-19-9-5-3-8-16(18)19)27-28-24(29)32-13-21(30)26-23-17(11-25)15-7-4-6-10-20(15)33-23/h3,5,8-9,12,14H,4,6-7,10,13H2,1-2H3,(H,26,30)
InChIKeyJKSGEKBQVVJHNY-UHFFFAOYSA-N
MW493.68 g/mol
LogP6.28
Rot. Bonds6

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

2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 19723906) has the molecular formula C24H23N5OS3 and a molecular weight of 493.68 g/mol. Its IUPAC name is 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
PubChem CID19723906
Molecular FormulaC24H23N5OS3
Molecular Weight493.68 g/mol
Exact Mass493.11
IUPAC Name2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCC(C)n1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1csc2ccccc12
InChIInChI=1S/C24H23N5OS3/c1-14(2)29-22(18-12-31-19-9-5-3-8-16(18)19)27-28-24(29)32-13-21(30)26-23-17(11-25)15-7-4-6-10-20(15)33-23/h3,5,8-9,12,14H,4,6-7,10,13H2,1-2H3,(H,26,30)
InChIKeyJKSGEKBQVVJHNY-UHFFFAOYSA-N
XLogP6.28
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.68
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-[[5-(furan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19724483
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719034
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722500
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722052
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722581
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729829
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3627913
2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 19723942
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725802
2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 19723706
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642539
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9268133

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The IUPAC name of 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 19723906) is 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The canonical SMILES for 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is CC(C)n1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1csc2ccccc12.
What is the InChIKey of 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The InChIKey is JKSGEKBQVVJHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5OS3/c1-14(2)29-22(18-12-31-19-9-5-3-8-16(18)19)27-28-24(29)32-13-21(30)26-23-17(11-25)15-7-4-6-10-20(15)33-23/h3,5,8-9,12,14H,4,6-7,10,13H2,1-2H3,(H,26,30).
What are the key properties of 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 493.68 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 19723906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).