ethyl 2-[[(2S)-2-[[4-amino-5-[(2S)-2-phenylpropyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate

C32H31N5O3S2 — CID 98406228

IUPACethyl 2-[[(2S)-2-[[4-amino-5-[(2S)-2-phenylpropyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](Sc1nnc(C[C@H](C)c2ccccc2)n1N)c1ccccc1
InChIInChI=1S/C32H31N5O3S2/c1-3-40-31(39)25-20-26(23-15-9-5-10-16-23)41-30(25)34-29(38)28(24-17-11-6-12-18-24)42-32-36-35-27(37(32)33)19-21(2)22-13-7-4-8-14-22/h4-18,20-21,28H,3,19,33H2,1-2H3,(H,34,38)/t21-,28-/m0/s1
InChIKeyJYLISUBKJLHATC-KMRXNPHXSA-N
MW597.77 g/mol
LogP6.72
Rot. Bonds11

About ethyl 2-[[(2S)-2-[[4-amino-5-[(2S)-2-phenylpropyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[(2S)-2-[[4-amino-5-[(2S)-2-phenylpropyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 98406228) has the molecular formula C32H31N5O3S2 and a molecular weight of 597.77 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[[4-amino-5-[(2S)-2-phenylpropyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-[[4-amino-5-[(2S)-2-phenylpropyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID98406228
Molecular FormulaC32H31N5O3S2
Molecular Weight597.77 g/mol
Exact Mass597.19
IUPAC Nameethyl 2-[[(2S)-2-[[4-amino-5-[(2S)-2-phenylpropyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](Sc1nnc(C[C@H](C)c2ccccc2)n1N)c1ccccc1
InChIInChI=1S/C32H31N5O3S2/c1-3-40-31(39)25-20-26(23-15-9-5-10-16-23)41-30(25)34-29(38)28(24-17-11-6-12-18-24)42-32-36-35-27(37(32)33)19-21(2)22-13-7-4-8-14-22/h4-18,20-21,28H,3,19,33H2,1-2H3,(H,34,38)/t21-,28-/m0/s1
InChIKeyJYLISUBKJLHATC-KMRXNPHXSA-N
XLogP6.72
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.77
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[(2S)-2-[[4-amino-5-[(2S)-2-phenylpropyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate
CID 16541593
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-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386119
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
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-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
ethyl 5-phenyl-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
CID 42970053
ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 8771924
ethyl 2-[di(butan-2-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19653523
ethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate
CID 3980465
ethyl 2-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 21013938
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814107

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-[[4-amino-5-[(2S)-2-phenylpropyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of 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) is ethyl 2-[[(2S)-2-[[4-amino-5-[(2S)-2-phenylpropyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-2-[[4-amino-5-[(2S)-2-phenylpropyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-2-[[4-amino-5-[(2S)-2-phenylpropyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](Sc1nnc(C[C@H](C)c2ccccc2)n1N)c1ccccc1.
What is the InChIKey of ethyl 2-[[(2S)-2-[[4-amino-5-[(2S)-2-phenylpropyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is JYLISUBKJLHATC-KMRXNPHXSA-N. The full InChI is InChI=1S/C32H31N5O3S2/c1-3-40-31(39)25-20-26(23-15-9-5-10-16-23)41-30(25)34-29(38)28(24-17-11-6-12-18-24)42-32-36-35-27(37(32)33)19-21(2)22-13-7-4-8-14-22/h4-18,20-21,28H,3,19,33H2,1-2H3,(H,34,38)/t21-,28-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-[[4-amino-5-[(2S)-2-phenylpropyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[(2S)-2-[[4-amino-5-[(2S)-2-phenylpropyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 597.77 g/mol, XLogP of 6.72, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-[[4-amino-5-[(2S)-2-phenylpropyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 98406228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).