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

C20H21N5O3S3 — CID 41000920

IUPACethyl 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
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1
InChIInChI=1S/C20H21N5O3S3/c1-2-27-19(26)16-14(13(9-21)17(22)31-16)11-30-20-24-23-18(15-6-4-8-29-15)25(20)10-12-5-3-7-28-12/h4,6,8,12H,2-3,5,7,10-11,22H2,1H3/t12-/m1/s1
InChIKeyUGKMNBPUPIRDJP-GFCCVEGCSA-N
MW475.62 g/mol
LogP4.17
Rot. Bonds8

About 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

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 (PubChem CID 41000920) has the molecular formula C20H21N5O3S3 and a molecular weight of 475.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID41000920
Molecular FormulaC20H21N5O3S3
Molecular Weight475.62 g/mol
Exact Mass475.08
IUPAC Nameethyl 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
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1
InChIInChI=1S/C20H21N5O3S3/c1-2-27-19(26)16-14(13(9-21)17(22)31-16)11-30-20-24-23-18(15-6-4-8-29-15)25(20)10-12-5-3-7-28-12/h4,6,8,12H,2-3,5,7,10-11,22H2,1H3/t12-/m1/s1
InChIKeyUGKMNBPUPIRDJP-GFCCVEGCSA-N
XLogP4.17
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.62
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
diethyl 3-methyl-5-[[2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19725323
ethyl 2-oxo-6-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46810576
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537525
methyl 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3950973
ethyl 5-amino-4-cyano-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 16507053
1-[2-[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 2621470
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 4880183
N-tert-butyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071869
methyl 2-[[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 41152547
N-(3,5-dimethylphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537563
N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19725395

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1.
What is the InChIKey of 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?
The InChIKey is UGKMNBPUPIRDJP-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21N5O3S3/c1-2-27-19(26)16-14(13(9-21)17(22)31-16)11-30-20-24-23-18(15-6-4-8-29-15)25(20)10-12-5-3-7-28-12/h4,6,8,12H,2-3,5,7,10-11,22H2,1H3/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 475.62 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 41000920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).