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

C12H14N4O3S2 — CID 17307824

IUPACmethyl 5-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)CSc1nncn1C
InChIInChI=1S/C12H14N4O3S2/c1-7-4-8(11(18)19-3)10(21-7)14-9(17)5-20-12-15-13-6-16(12)2/h4,6H,5H2,1-3H3,(H,14,17)
InChIKeyMNJIUBWWLWSHLP-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.70
Rot. Bonds5

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

methyl 5-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 17307824) has the molecular formula C12H14N4O3S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 5-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID17307824
Molecular FormulaC12H14N4O3S2
Molecular Weight326.40 g/mol
Exact Mass326.05
IUPAC Namemethyl 5-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)CSc1nncn1C
InChIInChI=1S/C12H14N4O3S2/c1-7-4-8(11(18)19-3)10(21-7)14-9(17)5-20-12-15-13-6-16(12)2/h4,6H,5H2,1-3H3,(H,14,17)
InChIKeyMNJIUBWWLWSHLP-UHFFFAOYSA-N
XLogP1.70
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

methyl 5-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 19727779
methyl 2-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19728660
methyl 4-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 3161322
methyl 2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19727966
ethyl 5-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 6469549
methyl 2-[[2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19640103
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1250957
methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19730030
methyl 5-methyl-2-[[2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19727307
methyl 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 19715676
methyl 2-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 17301646
methyl 5-methyl-2-[[2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19730094

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 17307824) is methyl 5-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)CSc1nncn1C.
What is the InChIKey of methyl 5-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is MNJIUBWWLWSHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S2/c1-7-4-8(11(18)19-3)10(21-7)14-9(17)5-20-12-15-13-6-16(12)2/h4,6H,5H2,1-3H3,(H,14,17).
What are the key properties of methyl 5-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
methyl 5-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 17307824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).