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

C16H23N5O3S2 — CID 7845165

IUPACethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)CSc1nnc(C)n1N
InChIInChI=1S/C16H23N5O3S2/c1-5-24-15(23)13-11(6-9(2)3)7-25-14(13)18-12(22)8-26-16-20-19-10(4)21(16)17/h7,9H,5-6,8,17H2,1-4H3,(H,18,22)
InChIKeyJZBXITOYLBJRNZ-UHFFFAOYSA-N
MW397.53 g/mol
LogP2.47
Rot. Bonds8

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

ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (PubChem CID 7845165) has the molecular formula C16H23N5O3S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
PubChem CID7845165
Molecular FormulaC16H23N5O3S2
Molecular Weight397.53 g/mol
Exact Mass397.12
IUPAC Nameethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CC(C)C)csc1NC(=O)CSc1nnc(C)n1N
InChIInChI=1S/C16H23N5O3S2/c1-5-24-15(23)13-11(6-9(2)3)7-25-14(13)18-12(22)8-26-16-20-19-10(4)21(16)17/h7,9H,5-6,8,17H2,1-4H3,(H,18,22)
InChIKeyJZBXITOYLBJRNZ-UHFFFAOYSA-N
XLogP2.47
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 4817547
ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 7845151
ethyl 2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 51317379
ethyl 4-(2-methylpropyl)-2-[[2-(4-oxopentanoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 8613426
[2-[[3-ethoxycarbonyl-4-(2-methylpropyl)thiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776327
ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 7890647
ethyl 2-[[2-(3,5-difluorobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 3265462
ethyl 2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19644179
ethyl 2-[[2-[2-(4-hydroxyphenyl)acetyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 8671953
ethyl 2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 7779066
ethyl 2-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 16520818
ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2603814

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (CID 7845165) is ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is CCOC(=O)c1c(CC(C)C)csc1NC(=O)CSc1nnc(C)n1N.
What is the InChIKey of ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The InChIKey is JZBXITOYLBJRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3S2/c1-5-24-15(23)13-11(6-9(2)3)7-25-14(13)18-12(22)8-26-16-20-19-10(4)21(16)17/h7,9H,5-6,8,17H2,1-4H3,(H,18,22).
What are the key properties of ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate has a molecular weight of 397.53 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is sourced from PubChem (CID 7845165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).