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

C21H20N4O2S2 — CID 87005663

IUPACN-[2-(1-benzothiophen-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)NCCc2csc3ccccc23)cc1
InChIInChI=1S/C21H20N4O2S2/c1-27-17-8-6-16(7-9-17)25-14-23-24-21(25)29-13-20(26)22-11-10-15-12-28-19-5-3-2-4-18(15)19/h2-9,12,14H,10-11,13H2,1H3,(H,22,26)
InChIKeySECWXBXYULPPNN-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.94
Rot. Bonds8

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

N-[2-(1-benzothiophen-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 87005663) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID87005663
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC NameN-[2-(1-benzothiophen-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)NCCc2csc3ccccc23)cc1
InChIInChI=1S/C21H20N4O2S2/c1-27-17-8-6-16(7-9-17)25-14-23-24-21(25)29-13-20(26)22-11-10-15-12-28-19-5-3-2-4-18(15)19/h2-9,12,14H,10-11,13H2,1H3,(H,22,26)
InChIKeySECWXBXYULPPNN-UHFFFAOYSA-N
XLogP3.94
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573205
N-[2-(4-methoxyphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31922303
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 46582192
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55663155
N-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42310783
N-[2-(N-ethyl-2-methylanilino)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55717685
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
N-[2-(diethylamino)-2-phenylethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46543061
N-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 112836932
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(oxolan-2-yl)ethyl]acetamide
CID 55571319
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40649289
methyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
CID 9345253

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 87005663) is N-[2-(1-benzothiophen-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2cnnc2SCC(=O)NCCc2csc3ccccc23)cc1.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SECWXBXYULPPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-27-17-8-6-16(7-9-17)25-14-23-24-21(25)29-13-20(26)22-11-10-15-12-28-19-5-3-2-4-18(15)19/h2-9,12,14H,10-11,13H2,1H3,(H,22,26).
What are the key properties of N-[2-(1-benzothiophen-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(1-benzothiophen-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 424.55 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 87005663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).