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

C23H17Cl2N5OS3 — CID 19723431

IUPAC2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)nnc1-c1csc2ccccc12
InChIInChI=1S/C23H17Cl2N5OS3/c1-2-30-21(16-10-32-19-6-4-3-5-14(16)19)28-29-23(30)34-12-20(31)27-22-26-18(11-33-22)15-8-7-13(24)9-17(15)25/h3-11H,2,12H2,1H3,(H,26,27,31)
InChIKeyJJXOJOUAVBKRHL-UHFFFAOYSA-N
MW546.53 g/mol
LogP7.34
Rot. Bonds7

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

2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 19723431) has the molecular formula C23H17Cl2N5OS3 and a molecular weight of 546.53 g/mol. Its IUPAC name is 2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID19723431
Molecular FormulaC23H17Cl2N5OS3
Molecular Weight546.53 g/mol
Exact Mass545.00
IUPAC Name2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)nnc1-c1csc2ccccc12
InChIInChI=1S/C23H17Cl2N5OS3/c1-2-30-21(16-10-32-19-6-4-3-5-14(16)19)28-29-23(30)34-12-20(31)27-22-26-18(11-33-22)15-8-7-13(24)9-17(15)25/h3-11H,2,12H2,1H3,(H,26,27,31)
InChIKeyJJXOJOUAVBKRHL-UHFFFAOYSA-N
XLogP7.34
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 19723283
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719322
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729880
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19715914
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19732016
2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 19723733
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17307845
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717988
2-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19723583
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642520
2-[[5-(1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 19723778
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716322

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide (CID 19723431) is 2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide is CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)nnc1-c1csc2ccccc12.
What is the InChIKey of 2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is JJXOJOUAVBKRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N5OS3/c1-2-30-21(16-10-32-19-6-4-3-5-14(16)19)28-29-23(30)34-12-20(31)27-22-26-18(11-33-22)15-8-7-13(24)9-17(15)25/h3-11H,2,12H2,1H3,(H,26,27,31).
What are the key properties of 2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide?
2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 546.53 g/mol, XLogP of 7.34, 7 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-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 19723431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).