2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide

C21H18Cl2N4OS2 — CID 19723942

IUPAC2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
SMILESCC(C)n1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1csc2ccccc12
InChIInChI=1S/C21H18Cl2N4OS2/c1-12(2)27-20(17-10-29-18-6-4-3-5-16(17)18)25-26-21(27)30-11-19(28)24-15-8-13(22)7-14(23)9-15/h3-10,12H,11H2,1-2H3,(H,24,28)
InChIKeyYNWRLWSOQFGAAE-UHFFFAOYSA-N
MW477.44 g/mol
LogP6.78
Rot. Bonds6

About 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide

2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide (PubChem CID 19723942) has the molecular formula C21H18Cl2N4OS2 and a molecular weight of 477.44 g/mol. Its IUPAC name is 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
PubChem CID19723942
Molecular FormulaC21H18Cl2N4OS2
Molecular Weight477.44 g/mol
Exact Mass476.03
IUPAC Name2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
SMILESCC(C)n1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1csc2ccccc12
InChIInChI=1S/C21H18Cl2N4OS2/c1-12(2)27-20(17-10-29-18-6-4-3-5-16(17)18)25-26-21(27)30-11-19(28)24-15-8-13(22)7-14(23)9-15/h3-10,12H,11H2,1-2H3,(H,24,28)
InChIKeyYNWRLWSOQFGAAE-UHFFFAOYSA-N
XLogP6.78
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.44
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 19723965
2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 19724007
2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 19723983
ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19723918
ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19723893
2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 19723778
propan-2-yl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19723919
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
N-(3-chlorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19726489
2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19723346
N-(4-chlorophenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722515
N-(3,4-dichlorophenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19721965

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-(3,5-dichlorophenyl)acetamide?
The IUPAC name of 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide (CID 19723942) is 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide is CC(C)n1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)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-(3,5-dichlorophenyl)acetamide?
The InChIKey is YNWRLWSOQFGAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4OS2/c1-12(2)27-20(17-10-29-18-6-4-3-5-16(17)18)25-26-21(27)30-11-19(28)24-15-8-13(22)7-14(23)9-15/h3-10,12H,11H2,1-2H3,(H,24,28).
What are the key properties of 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide?
2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 477.44 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 19723942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).