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

C24H22N6O2S2 — CID 4853690

IUPACethyl 5-amino-4-cyano-3-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccncc2)n1-c1ccc(CC)cc1
InChIInChI=1S/C24H22N6O2S2/c1-3-15-5-7-17(8-6-15)30-22(16-9-11-27-12-10-16)28-29-24(30)33-14-19-18(13-25)21(26)34-20(19)23(31)32-4-2/h5-12H,3-4,14,26H2,1-2H3
InChIKeyUILUECAMRHUQFF-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.88
Rot. Bonds8

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

ethyl 5-amino-4-cyano-3-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate (PubChem CID 4853690) has the molecular formula C24H22N6O2S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
PubChem CID4853690
Molecular FormulaC24H22N6O2S2
Molecular Weight490.61 g/mol
Exact Mass490.12
IUPAC Nameethyl 5-amino-4-cyano-3-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccncc2)n1-c1ccc(CC)cc1
InChIInChI=1S/C24H22N6O2S2/c1-3-15-5-7-17(8-6-15)30-22(16-9-11-27-12-10-16)28-29-24(30)33-14-19-18(13-25)21(26)34-20(19)23(31)32-4-2/h5-12H,3-4,14,26H2,1-2H3
InChIKeyUILUECAMRHUQFF-UHFFFAOYSA-N
XLogP4.88
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[4-(4-ethylphenyl)-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-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate (CID 4853690) is ethyl 5-amino-4-cyano-3-[[4-(4-ethylphenyl)-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-(4-ethylphenyl)-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-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccncc2)n1-c1ccc(CC)cc1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate?
The InChIKey is UILUECAMRHUQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S2/c1-3-15-5-7-17(8-6-15)30-22(16-9-11-27-12-10-16)28-29-24(30)33-14-19-18(13-25)21(26)34-20(19)23(31)32-4-2/h5-12H,3-4,14,26H2,1-2H3.
What are the key properties of ethyl 5-amino-4-cyano-3-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate has a molecular weight of 490.61 g/mol, XLogP of 4.88, 8 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-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate is sourced from PubChem (CID 4853690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).