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

C20H19N5O2S2 — CID 29387161

IUPACethyl 5-amino-4-cyano-3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nc(C2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C20H19N5O2S2/c1-2-27-19(26)16-15(14(10-21)17(22)29-16)11-28-20-23-18(12-8-9-12)25(24-20)13-6-4-3-5-7-13/h3-7,12H,2,8-9,11,22H2,1H3
InChIKeyKLFKNLYUKBACFL-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.13
Rot. Bonds7

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

ethyl 5-amino-4-cyano-3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate (PubChem CID 29387161) has the molecular formula C20H19N5O2S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
PubChem CID29387161
Molecular FormulaC20H19N5O2S2
Molecular Weight425.54 g/mol
Exact Mass425.10
IUPAC Nameethyl 5-amino-4-cyano-3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nc(C2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C20H19N5O2S2/c1-2-27-19(26)16-15(14(10-21)17(22)29-16)11-28-20-23-18(12-8-9-12)25(24-20)13-6-4-3-5-7-13/h3-7,12H,2,8-9,11,22H2,1H3
InChIKeyKLFKNLYUKBACFL-UHFFFAOYSA-N
XLogP4.13
TPSA106.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

ethyl 4-amino-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 46805833
ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate
CID 7402900
ethyl 5-amino-4-cyano-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 7895521
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CID 16515233
ethyl N-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 7420493
ethyl 5-amino-4-cyano-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 16603375
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ethyl 5-amino-4-cyano-3-[(1-propan-2-ylbenzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 22108979
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-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 8988184
ethyl 5-amino-4-cyano-3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]thiophene-2-carboxylate
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ethyl 5-amino-4-cyano-3-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate (CID 29387161) is ethyl 5-amino-4-cyano-3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CSc1nc(C2CC2)n(-c2ccccc2)n1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate?
The InChIKey is KLFKNLYUKBACFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S2/c1-2-27-19(26)16-15(14(10-21)17(22)29-16)11-28-20-23-18(12-8-9-12)25(24-20)13-6-4-3-5-7-13/h3-7,12H,2,8-9,11,22H2,1H3.
What are the key properties of ethyl 5-amino-4-cyano-3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate has a molecular weight of 425.54 g/mol, XLogP of 4.13, 7 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-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate is sourced from PubChem (CID 29387161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).