ethyl 5-phenyl-2-[[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]amino]thiophene-3-carboxylate

C21H19N5O3S2 — CID 41351465

IUPACethyl 5-phenyl-2-[[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)Sc1nc2ncccn2n1
InChIInChI=1S/C21H19N5O3S2/c1-3-29-19(28)15-12-16(14-8-5-4-6-9-14)31-18(15)23-17(27)13(2)30-21-24-20-22-10-7-11-26(20)25-21/h4-13H,3H2,1-2H3,(H,23,27)/t13-/m0/s1
InChIKeyFSINLJNCNZJNAY-ZDUSSCGKSA-N
MW453.55 g/mol
LogP4.15
Rot. Bonds7

About ethyl 5-phenyl-2-[[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]amino]thiophene-3-carboxylate

ethyl 5-phenyl-2-[[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]amino]thiophene-3-carboxylate (PubChem CID 41351465) has the molecular formula C21H19N5O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is ethyl 5-phenyl-2-[[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-2-[[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]amino]thiophene-3-carboxylate
PubChem CID41351465
Molecular FormulaC21H19N5O3S2
Molecular Weight453.55 g/mol
Exact Mass453.09
IUPAC Nameethyl 5-phenyl-2-[[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)Sc1nc2ncccn2n1
InChIInChI=1S/C21H19N5O3S2/c1-3-29-19(28)15-12-16(14-8-5-4-6-9-14)31-18(15)23-17(27)13(2)30-21-24-20-22-10-7-11-26(20)25-21/h4-13H,3H2,1-2H3,(H,23,27)/t13-/m0/s1
InChIKeyFSINLJNCNZJNAY-ZDUSSCGKSA-N
XLogP4.15
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-phenyl-2-[[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]amino]thiophene-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 2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate
CID 55665150
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-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-phenylthiophene-3-carboxylate
CID 112765262
[(2R)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2122693
ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 8771924
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-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386119
N-(4-acetylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide
CID 46675895
(2R)-N-(ethylcarbamoyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide
CID 40853802

Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-2-[[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-phenyl-2-[[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]amino]thiophene-3-carboxylate (CID 41351465) is ethyl 5-phenyl-2-[[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-2-[[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-phenyl-2-[[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)Sc1nc2ncccn2n1.
What is the InChIKey of ethyl 5-phenyl-2-[[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]amino]thiophene-3-carboxylate?
The InChIKey is FSINLJNCNZJNAY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19N5O3S2/c1-3-29-19(28)15-12-16(14-8-5-4-6-9-14)31-18(15)23-17(27)13(2)30-21-24-20-22-10-7-11-26(20)25-21/h4-13H,3H2,1-2H3,(H,23,27)/t13-/m0/s1.
What are the key properties of ethyl 5-phenyl-2-[[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]amino]thiophene-3-carboxylate?
ethyl 5-phenyl-2-[[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]amino]thiophene-3-carboxylate has a molecular weight of 453.55 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-2-[[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 41351465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).