ethyl 5-amino-4-cyano-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate

C18H16FN5O2S2 — CID 2549847

IUPACethyl 5-amino-4-cyano-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccccc2F)n1C
InChIInChI=1S/C18H16FN5O2S2/c1-3-26-17(25)14-12(11(8-20)15(21)28-14)9-27-18-23-22-16(24(18)2)10-6-4-5-7-13(10)19/h4-7H,3,9,21H2,1-2H3
InChIKeyZBIHPSLVILNDLU-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.61
Rot. Bonds6

About ethyl 5-amino-4-cyano-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate (PubChem CID 2549847) has the molecular formula C18H16FN5O2S2 and a molecular weight of 417.49 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
PubChem CID2549847
Molecular FormulaC18H16FN5O2S2
Molecular Weight417.49 g/mol
Exact Mass417.07
IUPAC Nameethyl 5-amino-4-cyano-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccccc2F)n1C
InChIInChI=1S/C18H16FN5O2S2/c1-3-26-17(25)14-12(11(8-20)15(21)28-14)9-27-18-23-22-16(24(18)2)10-6-4-5-7-13(10)19/h4-7H,3,9,21H2,1-2H3
InChIKeyZBIHPSLVILNDLU-UHFFFAOYSA-N
XLogP3.61
TPSA106.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate (CID 2549847) is ethyl 5-amino-4-cyano-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccccc2F)n1C.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate?
The InChIKey is ZBIHPSLVILNDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2S2/c1-3-26-17(25)14-12(11(8-20)15(21)28-14)9-27-18-23-22-16(24(18)2)10-6-4-5-7-13(10)19/h4-7H,3,9,21H2,1-2H3.
What are the key properties of ethyl 5-amino-4-cyano-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate has a molecular weight of 417.49 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate is sourced from PubChem (CID 2549847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).