ethyl 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate

C25H24N4O3S2 — CID 16541593

IUPACethyl 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)Sc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C25H24N4O3S2/c1-4-32-24(31)19-15-20(17-11-7-5-8-12-17)34-23(19)26-22(30)16(2)33-25-28-27-21(29(25)3)18-13-9-6-10-14-18/h5-16H,4H2,1-3H3,(H,26,30)
InChIKeyWDDIHCPVQFRKNM-UHFFFAOYSA-N
MW492.63 g/mol
LogP5.51
Rot. Bonds8

About ethyl 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate

ethyl 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 16541593) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is ethyl 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate
PubChem CID16541593
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC Nameethyl 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)Sc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C25H24N4O3S2/c1-4-32-24(31)19-15-20(17-11-7-5-8-12-17)34-23(19)26-22(30)16(2)33-25-28-27-21(29(25)3)18-13-9-6-10-14-18/h5-16H,4H2,1-3H3,(H,26,30)
InChIKeyWDDIHCPVQFRKNM-UHFFFAOYSA-N
XLogP5.51
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate
CID 55665150
ethyl 5-phenyl-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
CID 42970053
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
ethyl 2-[[(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2374078
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
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-[[4-amino-5-[(2S)-2-phenylpropyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 98406228
(2S)-N-(4-ethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895374
ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386119
ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2603814
ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 8771924
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2437911

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate (CID 16541593) is ethyl 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)Sc1nnc(-c2ccccc2)n1C.
What is the InChIKey of ethyl 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is WDDIHCPVQFRKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-4-32-24(31)19-15-20(17-11-7-5-8-12-17)34-23(19)26-22(30)16(2)33-25-28-27-21(29(25)3)18-13-9-6-10-14-18/h5-16H,4H2,1-3H3,(H,26,30).
What are the key properties of ethyl 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 492.63 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 16541593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).