methyl 4-ethyl-5-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

C17H24N4O3S2 — CID 17284732

IUPACmethyl 4-ethyl-5-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)CSc2nnc(C(C)C)n2C)c1C(=O)OC
InChIInChI=1S/C17H24N4O3S2/c1-7-11-10(4)26-15(13(11)16(23)24-6)18-12(22)8-25-17-20-19-14(9(2)3)21(17)5/h9H,7-8H2,1-6H3,(H,18,22)
InChIKeyLKGYETJQYNPXNT-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.39
Rot. Bonds7

About methyl 4-ethyl-5-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

methyl 4-ethyl-5-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 17284732) has the molecular formula C17H24N4O3S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is methyl 4-ethyl-5-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-5-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID17284732
Molecular FormulaC17H24N4O3S2
Molecular Weight396.54 g/mol
Exact Mass396.13
IUPAC Namemethyl 4-ethyl-5-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)CSc2nnc(C(C)C)n2C)c1C(=O)OC
InChIInChI=1S/C17H24N4O3S2/c1-7-11-10(4)26-15(13(11)16(23)24-6)18-12(22)8-25-17-20-19-14(9(2)3)21(17)5/h9H,7-8H2,1-6H3,(H,18,22)
InChIKeyLKGYETJQYNPXNT-UHFFFAOYSA-N
XLogP3.39
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-ethyl-5-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19715666
methyl 2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19637167
methyl 2-[[2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 17307713
dimethyl 3-methyl-5-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19717026
methyl 5-carbamoyl-4-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17284734
methyl 4-ethyl-5-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19718132
methyl 2-[[2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 17306316
methyl 4-ethyl-5-methyl-2-[[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17270681
methyl 2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19637165
methyl 2-[[2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 17306953
methyl 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19715665
ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 7845151

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-5-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-ethyl-5-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 17284732) is methyl 4-ethyl-5-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-ethyl-5-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-ethyl-5-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCc1c(C)sc(NC(=O)CSc2nnc(C(C)C)n2C)c1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-5-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is LKGYETJQYNPXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S2/c1-7-11-10(4)26-15(13(11)16(23)24-6)18-12(22)8-25-17-20-19-14(9(2)3)21(17)5/h9H,7-8H2,1-6H3,(H,18,22).
What are the key properties of methyl 4-ethyl-5-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
methyl 4-ethyl-5-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 396.54 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-5-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 17284732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).