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

C20H22N4O3S2 — CID 19715940

IUPACmethyl 2-[[2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCCn1c(C)nnc1SCC(=O)Nc1scc(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H22N4O3S2/c1-4-10-24-13(2)22-23-20(24)29-12-16(25)21-18-17(19(26)27-3)15(11-28-18)14-8-6-5-7-9-14/h5-9,11H,4,10,12H2,1-3H3,(H,21,25)
InChIKeyGLZCHMLVINRRQZ-UHFFFAOYSA-N
MW430.56 g/mol
LogP4.24
Rot. Bonds8

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

methyl 2-[[2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 19715940) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is methyl 2-[[2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID19715940
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Namemethyl 2-[[2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCCn1c(C)nnc1SCC(=O)Nc1scc(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H22N4O3S2/c1-4-10-24-13(2)22-23-20(24)29-12-16(25)21-18-17(19(26)27-3)15(11-28-18)14-8-6-5-7-9-14/h5-9,11H,4,10,12H2,1-3H3,(H,21,25)
InChIKeyGLZCHMLVINRRQZ-UHFFFAOYSA-N
XLogP4.24
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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

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Related Compounds

methyl 4-(4-chlorophenyl)-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19721198
methyl 2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19728096
methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19727780
ethyl 2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19644179
methyl 2-[[2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 17304399
methyl 2-[[2-[(5-cyclopropyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19727042
methyl 2-[[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19733182
methyl 4,5-dimethyl-2-[[2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17371752
methyl 2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19729793
methyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19719052
methyl 2-[[2-[[4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19640522
methyl 2-[[2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 17307566

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 19715940) is methyl 2-[[2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is CCCn1c(C)nnc1SCC(=O)Nc1scc(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of methyl 2-[[2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is GLZCHMLVINRRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-4-10-24-13(2)22-23-20(24)29-12-16(25)21-18-17(19(26)27-3)15(11-28-18)14-8-6-5-7-9-14/h5-9,11H,4,10,12H2,1-3H3,(H,21,25).
What are the key properties of methyl 2-[[2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
methyl 2-[[2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 430.56 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19715940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).