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

C18H18N6O2S2 — CID 7432165

IUPACethyl 5-amino-4-cyano-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccncc2)n1CC
InChIInChI=1S/C18H18N6O2S2/c1-3-24-16(11-5-7-21-8-6-11)22-23-18(24)27-10-13-12(9-19)15(20)28-14(13)17(25)26-4-2/h5-8H,3-4,10,20H2,1-2H3
InChIKeyUUZDRAIPGFEQMU-UHFFFAOYSA-N
MW414.52 g/mol
LogP3.34
Rot. Bonds7

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

ethyl 5-amino-4-cyano-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate (PubChem CID 7432165) has the molecular formula C18H18N6O2S2 and a molecular weight of 414.52 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
PubChem CID7432165
Molecular FormulaC18H18N6O2S2
Molecular Weight414.52 g/mol
Exact Mass414.09
IUPAC Nameethyl 5-amino-4-cyano-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccncc2)n1CC
InChIInChI=1S/C18H18N6O2S2/c1-3-24-16(11-5-7-21-8-6-11)22-23-18(24)27-10-13-12(9-19)15(20)28-14(13)17(25)26-4-2/h5-8H,3-4,10,20H2,1-2H3
InChIKeyUUZDRAIPGFEQMU-UHFFFAOYSA-N
XLogP3.34
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-amino-4-cyano-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-amino-4-cyano-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 7895521
ethyl 5-amino-4-cyano-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 8988184
ethyl 5-amino-4-cyano-3-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 41000920
ethyl 5-amino-4-cyano-3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 4826515
ethyl 5-amino-4-cyano-3-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 7646894
ethyl 5-amino-4-cyano-3-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 2575890
ethyl 5-amino-4-cyano-3-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 40507025
ethyl 5-amino-4-cyano-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 16507053
ethyl 5-amino-4-cyano-3-[(1-propan-2-ylbenzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 22108979
ethyl 5-amino-4-cyano-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 46661407
ethyl 5-amino-4-cyano-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 8911065
ethyl 5-amino-4-cyano-3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 16603028

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate (CID 7432165) is ethyl 5-amino-4-cyano-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccncc2)n1CC.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate?
The InChIKey is UUZDRAIPGFEQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S2/c1-3-24-16(11-5-7-21-8-6-11)22-23-18(24)27-10-13-12(9-19)15(20)28-14(13)17(25)26-4-2/h5-8H,3-4,10,20H2,1-2H3.
What are the key properties of ethyl 5-amino-4-cyano-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate has a molecular weight of 414.52 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate is sourced from PubChem (CID 7432165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).