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

C20H21FN4O4S2 — CID 17305354

IUPACmethyl 5-ethyl-2-[[2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)CSc2nnc(COc3ccc(F)cc3)n2C)s1
InChIInChI=1S/C20H21FN4O4S2/c1-4-14-9-15(19(27)28-3)18(31-14)22-17(26)11-30-20-24-23-16(25(20)2)10-29-13-7-5-12(21)6-8-13/h5-9H,4,10-11H2,1-3H3,(H,22,26)
InChIKeyHEQQLNKXLXWKCB-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.67
Rot. Bonds9

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

methyl 5-ethyl-2-[[2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 17305354) has the molecular formula C20H21FN4O4S2 and a molecular weight of 464.54 g/mol. Its IUPAC name is methyl 5-ethyl-2-[[2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-2-[[2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID17305354
Molecular FormulaC20H21FN4O4S2
Molecular Weight464.54 g/mol
Exact Mass464.10
IUPAC Namemethyl 5-ethyl-2-[[2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)CSc2nnc(COc3ccc(F)cc3)n2C)s1
InChIInChI=1S/C20H21FN4O4S2/c1-4-14-9-15(19(27)28-3)18(31-14)22-17(26)11-30-20-24-23-16(25(20)2)10-29-13-7-5-12(21)6-8-13/h5-9H,4,10-11H2,1-3H3,(H,22,26)
InChIKeyHEQQLNKXLXWKCB-UHFFFAOYSA-N
XLogP3.67
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-ethyl-2-[[2-[[5-[(4-fluorophenoxy)methyl]-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

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
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-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 21166677
methyl 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 19715676
N-(4-ethylphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633540
methyl 5-ethyl-2-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19730744
2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17305360
ethyl 5-methyl-2-[[2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19632339
methyl 2-[[2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19632181
N-(2-ethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633550
ethyl 4-[[2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17269504

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-2-[[2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of 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) is methyl 5-ethyl-2-[[2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-2-[[2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-2-[[2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=O)CSc2nnc(COc3ccc(F)cc3)n2C)s1.
What is the InChIKey of methyl 5-ethyl-2-[[2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is HEQQLNKXLXWKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4S2/c1-4-14-9-15(19(27)28-3)18(31-14)22-17(26)11-30-20-24-23-16(25(20)2)10-29-13-7-5-12(21)6-8-13/h5-9H,4,10-11H2,1-3H3,(H,22,26).
What are the key properties of methyl 5-ethyl-2-[[2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
methyl 5-ethyl-2-[[2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-2-[[2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 17305354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).