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

C19H17N5O3S2 — CID 665178

IUPACethyl 4-cyano-3-methyl-5-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c(C#N)c1C
InChIInChI=1S/C19H17N5O3S2/c1-3-27-18(26)15-11(2)13(9-20)17(29-15)21-14(25)10-28-19-22-16(23-24-19)12-7-5-4-6-8-12/h4-8H,3,10H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyKIQCZVXDRJVCBW-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.62
Rot. Bonds7

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

ethyl 4-cyano-3-methyl-5-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 665178) has the molecular formula C19H17N5O3S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
PubChem CID665178
Molecular FormulaC19H17N5O3S2
Molecular Weight427.51 g/mol
Exact Mass427.08
IUPAC Nameethyl 4-cyano-3-methyl-5-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c(C#N)c1C
InChIInChI=1S/C19H17N5O3S2/c1-3-27-18(26)15-11(2)13(9-20)17(29-15)21-14(25)10-28-19-22-16(23-24-19)12-7-5-4-6-8-12/h4-8H,3,10H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyKIQCZVXDRJVCBW-UHFFFAOYSA-N
XLogP3.62
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-Acetyl-4-methyl-2-[2-(4-methyl-5-o-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
CID 656211
4-cyano-5-[[2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]-3-methyl-2-thiophenecarboxylic acid ethyl ester
CID 1630498
Ethyl 5-acetyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2618363
ethyl 4-cyano-3-methyl-5-[({[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]-2-thiophenecarboxylate
CID 2948527
4,5-Dimethyl-2-[2-(5-phenylaminomethyl-2H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
CID 3130817
Ethyl 5-amino-3-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-cyanothiophene-2-carboxylate
CID 2562494
dimethyl 3-methyl-5-[[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 3993345
Ethyl 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7272847
Ethyl 5-amino-4-cyano-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 2549847
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 4-cyano-5-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 2194584
Ethyl 5-(dimethylcarbamoyl)-2-[[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2092076

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[[2-[(5-phenyl-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-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate (CID 665178) is ethyl 4-cyano-3-methyl-5-[[2-[(5-phenyl-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-phenyl-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-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is KIQCZVXDRJVCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S2/c1-3-27-18(26)15-11(2)13(9-20)17(29-15)21-14(25)10-28-19-22-16(23-24-19)12-7-5-4-6-8-12/h4-8H,3,10H2,1-2H3,(H,21,25)(H,22,23,24).
What are the key properties of ethyl 4-cyano-3-methyl-5-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 427.51 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 665178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).