ethyl 2-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C18H22N6O3S3 — CID 2064335

IUPACethyl 2-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(Cc3csc(N)n3)n2C)sc(C)c1C
InChIInChI=1S/C18H22N6O3S3/c1-5-27-16(26)14-9(2)10(3)30-15(14)21-13(25)8-29-18-23-22-12(24(18)4)6-11-7-28-17(19)20-11/h7H,5-6,8H2,1-4H3,(H2,19,20)(H,21,25)
InChIKeyPAFIEJOKAGSTPH-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.03
Rot. Bonds8

About ethyl 2-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2064335) has the molecular formula C18H22N6O3S3 and a molecular weight of 466.61 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2064335
Molecular FormulaC18H22N6O3S3
Molecular Weight466.61 g/mol
Exact Mass466.09
IUPAC Nameethyl 2-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(Cc3csc(N)n3)n2C)sc(C)c1C
InChIInChI=1S/C18H22N6O3S3/c1-5-27-16(26)14-9(2)10(3)30-15(14)21-13(25)8-29-18-23-22-12(24(18)4)6-11-7-28-17(19)20-11/h7H,5-6,8H2,1-4H3,(H2,19,20)(H,21,25)
InChIKeyPAFIEJOKAGSTPH-UHFFFAOYSA-N
XLogP3.03
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-{[({4-allyl-5-[(2-amino-1,3-thiazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}benzoate
CID 2064344
ethyl 2-[({[4-allyl-5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 2947800
Ethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 2094413
Methyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2514026
Ethyl 4,5-dimethyl-2-(2-((5-phenylthiazolo[2,3-c][1,2,4]triazol-3-yl)thio)acetamido)thiophene-3-carboxylate
CID 2201127
Ethyl 4-phenyl-2-(3-((5-phenylthiazolo[2,3-c][1,2,4]triazol-3-yl)thio)propanamido)thiophene-3-carboxylate
CID 2241360
Ethyl 2-(2-{5-[(4,6-diaminopyrimidin-2-ylthio)methyl]-4-prop-2-enyl(1,2,4-tria zol-3-ylthio)}acetylamino)-4,5-dimethylthiophene-3-carboxylate
CID 16439114
ethyl 2-[({[5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 4767050
ethyl 2-[({[5-(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 4767241
Ethyl 2-({[(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}amino)-4,5-dimethylthiophene-3-carboxylate
CID 1967510
Ethyl 2-[[2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3167828
Ethyl 2-[[2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3167837

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 2064335) is ethyl 2-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3csc(N)n3)n2C)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is PAFIEJOKAGSTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S3/c1-5-27-16(26)14-9(2)10(3)30-15(14)21-13(25)8-29-18-23-22-12(24(18)4)6-11-7-28-17(19)20-11/h7H,5-6,8H2,1-4H3,(H2,19,20)(H,21,25).
What are the key properties of ethyl 2-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 466.61 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2064335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).