2-[[4-ethyl-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C15H20N4OS2 — CID 27518214

IUPAC2-[[4-ethyl-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(N)=O)nnc1-c1csc2c1CC[C@@H](C)C2
InChIInChI=1S/C15H20N4OS2/c1-3-19-14(17-18-15(19)22-8-13(16)20)11-7-21-12-6-9(2)4-5-10(11)12/h7,9H,3-6,8H2,1-2H3,(H2,16,20)/t9-/m1/s1
InChIKeyPAXDWHDRROHDCI-SECBINFHSA-N
MW336.49 g/mol
LogP2.73
Rot. Bonds5

About 2-[[4-ethyl-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-ethyl-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 27518214) has the molecular formula C15H20N4OS2 and a molecular weight of 336.49 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID27518214
Molecular FormulaC15H20N4OS2
Molecular Weight336.49 g/mol
Exact Mass336.11
IUPAC Name2-[[4-ethyl-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(N)=O)nnc1-c1csc2c1CC[C@@H](C)C2
InChIInChI=1S/C15H20N4OS2/c1-3-19-14(17-18-15(19)22-8-13(16)20)11-7-21-12-6-9(2)4-5-10(11)12/h7,9H,3-6,8H2,1-2H3,(H2,16,20)/t9-/m1/s1
InChIKeyPAXDWHDRROHDCI-SECBINFHSA-N
XLogP2.73
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-ethyl-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(3,5-dimethylphenyl)-2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722749
2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 19722785
methyl 2-[[5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19723090
2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 19722745
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722748
ethyl 2-[[2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17300689
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722766
ethyl 2-[[2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 17269253
methyl 2-[[5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 27519769
2-[[2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 19722704
3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
CID 19722804
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722765

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 27518214) is 2-[[4-ethyl-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(N)=O)nnc1-c1csc2c1CC[C@@H](C)C2.
What is the InChIKey of 2-[[4-ethyl-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PAXDWHDRROHDCI-SECBINFHSA-N. The full InChI is InChI=1S/C15H20N4OS2/c1-3-19-14(17-18-15(19)22-8-13(16)20)11-7-21-12-6-9(2)4-5-10(11)12/h7,9H,3-6,8H2,1-2H3,(H2,16,20)/t9-/m1/s1.
What are the key properties of 2-[[4-ethyl-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-ethyl-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 336.49 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 27518214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).