ethyl 5-[3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate

C26H22BrN5O3S2 — CID 17047226

IUPACethyl 5-[3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCSc2nnc(-c3cccc(Br)c3)n2-c2ccccc2)c(C#N)c1C
InChIInChI=1S/C26H22BrN5O3S2/c1-3-35-25(34)22-16(2)20(15-28)24(37-22)29-21(33)12-13-36-26-31-30-23(17-8-7-9-18(27)14-17)32(26)19-10-5-4-6-11-19/h4-11,14H,3,12-13H2,1-2H3,(H,29,33)
InChIKeyZEYXGQJLEMEUIS-UHFFFAOYSA-N
MW596.53 g/mol
LogP6.24
Rot. Bonds9

About ethyl 5-[3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate

ethyl 5-[3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 17047226) has the molecular formula C26H22BrN5O3S2 and a molecular weight of 596.53 g/mol. Its IUPAC name is ethyl 5-[3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID17047226
Molecular FormulaC26H22BrN5O3S2
Molecular Weight596.53 g/mol
Exact Mass595.03
IUPAC Nameethyl 5-[3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCSc2nnc(-c3cccc(Br)c3)n2-c2ccccc2)c(C#N)c1C
InChIInChI=1S/C26H22BrN5O3S2/c1-3-35-25(34)22-16(2)20(15-28)24(37-22)29-21(33)12-13-36-26-31-30-23(17-8-7-9-18(27)14-17)32(26)19-10-5-4-6-11-19/h4-11,14H,3,12-13H2,1-2H3,(H,29,33)
InChIKeyZEYXGQJLEMEUIS-UHFFFAOYSA-N
XLogP6.24
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.53
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17047222
ethyl 4-cyano-3-methyl-5-[3-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-2-carboxylate
CID 17047648
2-O-ethyl 4-O-methyl 5-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 23889481
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126361477
2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1221537
ethyl 5-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 55327356
ethyl 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 42730726
ethyl 5-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 1191383
2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 4142215
ethyl 4-cyano-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
ethyl 5-amino-4-cyano-3-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 2575890
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17047183

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate (CID 17047226) is ethyl 5-[3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CCSc2nnc(-c3cccc(Br)c3)n2-c2ccccc2)c(C#N)c1C.
What is the InChIKey of ethyl 5-[3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is ZEYXGQJLEMEUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN5O3S2/c1-3-35-25(34)22-16(2)20(15-28)24(37-22)29-21(33)12-13-36-26-31-30-23(17-8-7-9-18(27)14-17)32(26)19-10-5-4-6-11-19/h4-11,14H,3,12-13H2,1-2H3,(H,29,33).
What are the key properties of ethyl 5-[3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate?
ethyl 5-[3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 596.53 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 17047226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).