ethyl 2-[3-[N-methyl-3-(methylsulfanylamino)anilino]propanoylamino]-5-phenylthiophene-3-carboxylate

C24H27N3O3S2 — CID 171651823

IUPACethyl 2-[3-[N-methyl-3-(methylsulfanylamino)anilino]propanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CCN(C)c1cccc(NSC)c1
InChIInChI=1S/C24H27N3O3S2/c1-4-30-24(29)20-16-21(17-9-6-5-7-10-17)32-23(20)25-22(28)13-14-27(2)19-12-8-11-18(15-19)26-31-3/h5-12,15-16,26H,4,13-14H2,1-3H3,(H,25,28)
InChIKeyQKRVTYIGJHGOLS-UHFFFAOYSA-N
MW469.63 g/mol
LogP5.75
Rot. Bonds10

About ethyl 2-[3-[N-methyl-3-(methylsulfanylamino)anilino]propanoylamino]-5-phenylthiophene-3-carboxylate

ethyl 2-[3-[N-methyl-3-(methylsulfanylamino)anilino]propanoylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 171651823) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is ethyl 2-[3-[N-methyl-3-(methylsulfanylamino)anilino]propanoylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[N-methyl-3-(methylsulfanylamino)anilino]propanoylamino]-5-phenylthiophene-3-carboxylate
PubChem CID171651823
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC Nameethyl 2-[3-[N-methyl-3-(methylsulfanylamino)anilino]propanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CCN(C)c1cccc(NSC)c1
InChIInChI=1S/C24H27N3O3S2/c1-4-30-24(29)20-16-21(17-9-6-5-7-10-17)32-23(20)25-22(28)13-14-27(2)19-12-8-11-18(15-19)26-31-3/h5-12,15-16,26H,4,13-14H2,1-3H3,(H,25,28)
InChIKeyQKRVTYIGJHGOLS-UHFFFAOYSA-N
XLogP5.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-[[3-(methylsulfanylamino)benzoyl]amino]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651577
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-[[2-[amino-[(Z)-2-amino-1-[3-(methylsulfanylamino)phenyl]ethenyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651571
ethyl 2-[(5-methoxy-5-oxopentanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 46094676
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2477496
ethyl 2-[[2-[3-(methylsulfanylamino)benzoyl]oxyacetyl]amino]-5-[3-(trifluoromethoxy)phenyl]thiophene-3-carboxylate
CID 171651696
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
ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 7504335
ethyl 2-[[benzyl(phenyl)carbamothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 19678448

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[N-methyl-3-(methylsulfanylamino)anilino]propanoylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-[N-methyl-3-(methylsulfanylamino)anilino]propanoylamino]-5-phenylthiophene-3-carboxylate (CID 171651823) is ethyl 2-[3-[N-methyl-3-(methylsulfanylamino)anilino]propanoylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-[N-methyl-3-(methylsulfanylamino)anilino]propanoylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-[N-methyl-3-(methylsulfanylamino)anilino]propanoylamino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CCN(C)c1cccc(NSC)c1.
What is the InChIKey of ethyl 2-[3-[N-methyl-3-(methylsulfanylamino)anilino]propanoylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is QKRVTYIGJHGOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-4-30-24(29)20-16-21(17-9-6-5-7-10-17)32-23(20)25-22(28)13-14-27(2)19-12-8-11-18(15-19)26-31-3/h5-12,15-16,26H,4,13-14H2,1-3H3,(H,25,28).
What are the key properties of ethyl 2-[3-[N-methyl-3-(methylsulfanylamino)anilino]propanoylamino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[3-[N-methyl-3-(methylsulfanylamino)anilino]propanoylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 469.63 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[N-methyl-3-(methylsulfanylamino)anilino]propanoylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 171651823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).