ethyl 2-[[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate

C31H27FN4O3S2 — CID 4032622

IUPACethyl 2-[[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1
InChIInChI=1S/C31H27FN4O3S2/c1-2-39-30(38)24-19-26(22-13-7-4-8-14-22)41-29(24)33-27(37)20-40-31-35-34-28(23-15-9-10-16-25(23)32)36(31)18-17-21-11-5-3-6-12-21/h3-16,19H,2,17-18,20H2,1H3,(H,33,37)
InChIKeyCXQWZUNREPFGQC-UHFFFAOYSA-N
MW586.71 g/mol
LogP6.96
Rot. Bonds11

About ethyl 2-[[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 4032622) has the molecular formula C31H27FN4O3S2 and a molecular weight of 586.71 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID4032622
Molecular FormulaC31H27FN4O3S2
Molecular Weight586.71 g/mol
Exact Mass586.15
IUPAC Nameethyl 2-[[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1
InChIInChI=1S/C31H27FN4O3S2/c1-2-39-30(38)24-19-26(22-13-7-4-8-14-22)41-29(24)33-27(37)20-40-31-35-34-28(23-15-9-10-16-25(23)32)36(31)18-17-21-11-5-3-6-12-21/h3-16,19H,2,17-18,20H2,1H3,(H,33,37)
InChIKeyCXQWZUNREPFGQC-UHFFFAOYSA-N
XLogP6.96
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.71
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2603814
N-tert-butyl-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2482797
ethyl 5-ethyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19727969
ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19727456
ethyl 5-methyl-2-[[2-[[4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17264248
ethyl 2-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 21013938
ethyl 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate
CID 16541593
N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2078178
2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 4013782
propan-2-yl 2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7278214
ethyl 3-[[2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1146557
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16585568

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate (CID 4032622) is ethyl 2-[[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1.
What is the InChIKey of ethyl 2-[[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is CXQWZUNREPFGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O3S2/c1-2-39-30(38)24-19-26(22-13-7-4-8-14-22)41-29(24)33-27(37)20-40-31-35-34-28(23-15-9-10-16-25(23)32)36(31)18-17-21-11-5-3-6-12-21/h3-16,19H,2,17-18,20H2,1H3,(H,33,37).
What are the key properties of ethyl 2-[[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 586.71 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 4032622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).