ethyl 2-[[2-[amino-[(Z)-2-amino-1-[3-(methylsulfanylamino)phenyl]ethenyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate

C24H27N5O3S2 — CID 171651571

IUPACethyl 2-[[2-[amino-[(Z)-2-amino-1-[3-(methylsulfanylamino)phenyl]ethenyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN(N)/C(=C\N)c1cccc(NSC)c1
InChIInChI=1S/C24H27N5O3S2/c1-3-32-24(31)19-13-21(16-8-5-4-6-9-16)34-23(19)27-22(30)15-29(26)20(14-25)17-10-7-11-18(12-17)28-33-2/h4-14,28H,3,15,25-26H2,1-2H3,(H,27,30)/b20-14-
InChIKeyGHQQIYSCBYOTRS-ZHZULCJRSA-N
MW497.65 g/mol
LogP4.35
Rot. Bonds10

About ethyl 2-[[2-[amino-[(Z)-2-amino-1-[3-(methylsulfanylamino)phenyl]ethenyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[2-[amino-[(Z)-2-amino-1-[3-(methylsulfanylamino)phenyl]ethenyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 171651571) has the molecular formula C24H27N5O3S2 and a molecular weight of 497.65 g/mol. Its IUPAC name is ethyl 2-[[2-[amino-[(Z)-2-amino-1-[3-(methylsulfanylamino)phenyl]ethenyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[amino-[(Z)-2-amino-1-[3-(methylsulfanylamino)phenyl]ethenyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID171651571
Molecular FormulaC24H27N5O3S2
Molecular Weight497.65 g/mol
Exact Mass497.16
IUPAC Nameethyl 2-[[2-[amino-[(Z)-2-amino-1-[3-(methylsulfanylamino)phenyl]ethenyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN(N)/C(=C\N)c1cccc(NSC)c1
InChIInChI=1S/C24H27N5O3S2/c1-3-32-24(31)19-13-21(16-8-5-4-6-9-16)34-23(19)27-22(30)15-29(26)20(14-25)17-10-7-11-18(12-17)28-33-2/h4-14,28H,3,15,25-26H2,1-2H3,(H,27,30)/b20-14-
InChIKeyGHQQIYSCBYOTRS-ZHZULCJRSA-N
XLogP4.35
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[amino-[(Z)-2-amino-1-[3-(methylsulfanylamino)phenyl]ethenyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[[3-(methylsulfanylamino)benzoyl]amino]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651577
ethyl 2-[3-[N-methyl-3-(methylsulfanylamino)anilino]propanoylamino]-5-phenylthiophene-3-carboxylate
CID 171651823
ethyl 2-[[2-[3-(methylsulfanylamino)benzoyl]oxyacetyl]amino]-5-[3-(trifluoromethoxy)phenyl]thiophene-3-carboxylate
CID 171651696
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
ethyl 2-[(5-methoxy-5-oxopentanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 46094676
ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2477496
ethyl 2-[[2-[[3-[(methylsulfanylamino)methyl]benzoyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651472
ethyl 2-[[2-[3-(cyclopropylsulfonylamino)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 174342578
ethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8856806
[(2R)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097675
[(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097677

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[amino-[(Z)-2-amino-1-[3-(methylsulfanylamino)phenyl]ethenyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[amino-[(Z)-2-amino-1-[3-(methylsulfanylamino)phenyl]ethenyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate (CID 171651571) is ethyl 2-[[2-[amino-[(Z)-2-amino-1-[3-(methylsulfanylamino)phenyl]ethenyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[amino-[(Z)-2-amino-1-[3-(methylsulfanylamino)phenyl]ethenyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[amino-[(Z)-2-amino-1-[3-(methylsulfanylamino)phenyl]ethenyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN(N)/C(=C\N)c1cccc(NSC)c1.
What is the InChIKey of ethyl 2-[[2-[amino-[(Z)-2-amino-1-[3-(methylsulfanylamino)phenyl]ethenyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is GHQQIYSCBYOTRS-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H27N5O3S2/c1-3-32-24(31)19-13-21(16-8-5-4-6-9-16)34-23(19)27-22(30)15-29(26)20(14-25)17-10-7-11-18(12-17)28-33-2/h4-14,28H,3,15,25-26H2,1-2H3,(H,27,30)/b20-14-.
What are the key properties of ethyl 2-[[2-[amino-[(Z)-2-amino-1-[3-(methylsulfanylamino)phenyl]ethenyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[2-[amino-[(Z)-2-amino-1-[3-(methylsulfanylamino)phenyl]ethenyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 497.65 g/mol, XLogP of 4.35, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[amino-[(Z)-2-amino-1-[3-(methylsulfanylamino)phenyl]ethenyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 171651571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).