ethyl 2-[[2-[[3-(methylsulfanylamino)benzoyl]amino]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate

C23H23N3O5S2 — CID 171651577

IUPACethyl 2-[[2-[[3-(methylsulfanylamino)benzoyl]amino]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CONC(=O)c1cccc(NSC)c1
InChIInChI=1S/C23H23N3O5S2/c1-3-30-23(29)18-13-19(15-8-5-4-6-9-15)33-22(18)24-20(27)14-31-25-21(28)16-10-7-11-17(12-16)26-32-2/h4-13,26H,3,14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyDEXGRVDIDLFIIA-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.58
Rot. Bonds10

About ethyl 2-[[2-[[3-(methylsulfanylamino)benzoyl]amino]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[2-[[3-(methylsulfanylamino)benzoyl]amino]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 171651577) has the molecular formula C23H23N3O5S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is ethyl 2-[[2-[[3-(methylsulfanylamino)benzoyl]amino]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[3-(methylsulfanylamino)benzoyl]amino]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID171651577
Molecular FormulaC23H23N3O5S2
Molecular Weight485.59 g/mol
Exact Mass485.11
IUPAC Nameethyl 2-[[2-[[3-(methylsulfanylamino)benzoyl]amino]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CONC(=O)c1cccc(NSC)c1
InChIInChI=1S/C23H23N3O5S2/c1-3-30-23(29)18-13-19(15-8-5-4-6-9-15)33-22(18)24-20(27)14-31-25-21(28)16-10-7-11-17(12-16)26-32-2/h4-13,26H,3,14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyDEXGRVDIDLFIIA-UHFFFAOYSA-N
XLogP4.58
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-[amino-[(Z)-2-amino-1-[3-(methylsulfanylamino)phenyl]ethenyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651571
ethyl 2-[[2-[3-(methylsulfanylamino)benzoyl]oxyacetyl]amino]-5-[3-(trifluoromethoxy)phenyl]thiophene-3-carboxylate
CID 171651696
ethyl 2-[3-[N-methyl-3-(methylsulfanylamino)anilino]propanoylamino]-5-phenylthiophene-3-carboxylate
CID 171651823
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
ethyl 2-[[2-[3-(methylsulfonylcarbamoyl)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651811
ethyl 2-[[2-[[3-[(methylsulfanylamino)methyl]benzoyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651472
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-[[2-[3-(cyclopropylsulfonylamino)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 174342578
ethyl 2-[(5-methoxy-5-oxopentanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 46094676
[(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097677
[(2R)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097675
ethyl 5-phenyl-2-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 35569915

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[3-(methylsulfanylamino)benzoyl]amino]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[3-(methylsulfanylamino)benzoyl]amino]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate (CID 171651577) is ethyl 2-[[2-[[3-(methylsulfanylamino)benzoyl]amino]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[3-(methylsulfanylamino)benzoyl]amino]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[3-(methylsulfanylamino)benzoyl]amino]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CONC(=O)c1cccc(NSC)c1.
What is the InChIKey of ethyl 2-[[2-[[3-(methylsulfanylamino)benzoyl]amino]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is DEXGRVDIDLFIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S2/c1-3-30-23(29)18-13-19(15-8-5-4-6-9-15)33-22(18)24-20(27)14-31-25-21(28)16-10-7-11-17(12-16)26-32-2/h4-13,26H,3,14H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of ethyl 2-[[2-[[3-(methylsulfanylamino)benzoyl]amino]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[2-[[3-(methylsulfanylamino)benzoyl]amino]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[3-(methylsulfanylamino)benzoyl]amino]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 171651577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).