ethyl 2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate

C23H23N5O3S2 — CID 55665150

IUPACethyl 2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)Sc1nnc2cc(C)nc(C)n12
InChIInChI=1S/C23H23N5O3S2/c1-5-31-22(30)17-12-18(16-9-7-6-8-10-16)33-21(17)25-20(29)14(3)32-23-27-26-19-11-13(2)24-15(4)28(19)23/h6-12,14H,5H2,1-4H3,(H,25,29)
InChIKeyAVRLRZBZBRTATQ-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.77
Rot. Bonds7

About ethyl 2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate

ethyl 2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 55665150) has the molecular formula C23H23N5O3S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is ethyl 2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate
PubChem CID55665150
Molecular FormulaC23H23N5O3S2
Molecular Weight481.60 g/mol
Exact Mass481.12
IUPAC Nameethyl 2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)Sc1nnc2cc(C)nc(C)n12
InChIInChI=1S/C23H23N5O3S2/c1-5-31-22(30)17-12-18(16-9-7-6-8-10-16)33-21(17)25-20(29)14(3)32-23-27-26-19-11-13(2)24-15(4)28(19)23/h6-12,14H,5H2,1-4H3,(H,25,29)
InChIKeyAVRLRZBZBRTATQ-UHFFFAOYSA-N
XLogP4.77
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate
CID 16541593
ethyl 5-phenyl-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
CID 42970053
ethyl 5-phenyl-2-[[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]amino]thiophene-3-carboxylate
CID 41351465
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
ethyl 2-[[(2S)-2-[[4-amino-5-[(2S)-2-phenylpropyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 98406228
ethyl 2-[[(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2374078
ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2603814
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 46435734
ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386119
ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-phenylthiophene-3-carboxylate
CID 112765262
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-propan-2-ylpropanamide
CID 46480365

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate (CID 55665150) is ethyl 2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)Sc1nnc2cc(C)nc(C)n12.
What is the InChIKey of ethyl 2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is AVRLRZBZBRTATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S2/c1-5-31-22(30)17-12-18(16-9-7-6-8-10-16)33-21(17)25-20(29)14(3)32-23-27-26-19-11-13(2)24-15(4)28(19)23/h6-12,14H,5H2,1-4H3,(H,25,29).
What are the key properties of ethyl 2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 481.60 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 55665150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).