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

C18H16N6O3S2 — CID 2948527

IUPACethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c(C#N)c1C
InChIInChI=1S/C18H16N6O3S2/c1-3-27-17(26)14-10(2)12(8-19)16(29-14)21-13(25)9-28-18-22-15(23-24-18)11-4-6-20-7-5-11/h4-7H,3,9H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeySSOPJEYHIRYURX-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.02
Rot. Bonds7

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

ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 2948527) has the molecular formula C18H16N6O3S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
PubChem CID2948527
Molecular FormulaC18H16N6O3S2
Molecular Weight428.50 g/mol
Exact Mass428.07
IUPAC Nameethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c(C#N)c1C
InChIInChI=1S/C18H16N6O3S2/c1-3-27-17(26)14-10(2)12(8-19)16(29-14)21-13(25)9-28-18-22-15(23-24-18)11-4-6-20-7-5-11/h4-7H,3,9H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeySSOPJEYHIRYURX-UHFFFAOYSA-N
XLogP3.02
TPSA133.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

ethyl 4-cyano-3-methyl-5-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 665178
Ethyl 4-cyano-3-methyl-5-({[(4-methyl-2-pyrimidinyl)thio]acetyl}amino)-2-thiophenecarboxylate
CID 2198264
Ethyl 4-cyano-3-methyl-5-{[(2-pyrimidinylthio)acetyl]amino}-2-thiophenecarboxylate
CID 2044132
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
methyl 2-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2414461
Ethyl 5-amino-4-cyano-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophene-2-carboxylate
CID 2457128
Ethyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2544819
methyl 2-[({[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6467812
Methyl 4,5-dimethyl-2-{[([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino}-3-thiophenecarboxylate
CID 1047878
ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 6491432
ethyl 2-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1796291
Ethyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2238942

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate (CID 2948527) is ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is SSOPJEYHIRYURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S2/c1-3-27-17(26)14-10(2)12(8-19)16(29-14)21-13(25)9-28-18-22-15(23-24-18)11-4-6-20-7-5-11/h4-7H,3,9H2,1-2H3,(H,21,25)(H,22,23,24).
What are the key properties of ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 428.50 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 2948527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).