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

C22H25FN4O4S2 — CID 19633630

IUPACethyl 5-ethyl-2-[[2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CSc1nnc(COc2ccc(F)cc2)n1CC
InChIInChI=1S/C22H25FN4O4S2/c1-4-16-11-17(21(29)30-6-3)20(33-16)24-19(28)13-32-22-26-25-18(27(22)5-2)12-31-15-9-7-14(23)8-10-15/h7-11H,4-6,12-13H2,1-3H3,(H,24,28)
InChIKeyOLOPFFAQKZHYMX-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.55
Rot. Bonds11

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

ethyl 5-ethyl-2-[[2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19633630) has the molecular formula C22H25FN4O4S2 and a molecular weight of 492.60 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[[2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-[[2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID19633630
Molecular FormulaC22H25FN4O4S2
Molecular Weight492.60 g/mol
Exact Mass492.13
IUPAC Nameethyl 5-ethyl-2-[[2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CSc1nnc(COc2ccc(F)cc2)n1CC
InChIInChI=1S/C22H25FN4O4S2/c1-4-16-11-17(21(29)30-6-3)20(33-16)24-19(28)13-32-22-26-25-18(27(22)5-2)12-31-15-9-7-14(23)8-10-15/h7-11H,4-6,12-13H2,1-3H3,(H,24,28)
InChIKeyOLOPFFAQKZHYMX-UHFFFAOYSA-N
XLogP4.55
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-ethyl-2-[[2-[[4-ethyl-5-[(4-fluorophenoxy)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 2-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 21166677
methyl 5-ethyl-2-[[2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17305354
ethyl 2-[[2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 17265344
ethyl 2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 17304573
ethyl 2-[[2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 21164593
methyl 2-[[2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19632181
ethyl 2-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 21165205
ethyl 5-ethyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19727969
ethyl 5-ethyl-2-[[2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 21164478
ethyl 2-[[2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 17305039
ethyl 5-ethyl-2-[[2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19640217
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633680

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[[2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-[[2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19633630) is ethyl 5-ethyl-2-[[2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-[[2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-[[2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)CSc1nnc(COc2ccc(F)cc2)n1CC.
What is the InChIKey of ethyl 5-ethyl-2-[[2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is OLOPFFAQKZHYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4S2/c1-4-16-11-17(21(29)30-6-3)20(33-16)24-19(28)13-32-22-26-25-18(27(22)5-2)12-31-15-9-7-14(23)8-10-15/h7-11H,4-6,12-13H2,1-3H3,(H,24,28).
What are the key properties of ethyl 5-ethyl-2-[[2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 5-ethyl-2-[[2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 492.60 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-[[2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19633630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).