ethyl 2-[[(2S)-2-[methyl(2-phenoxyethyl)amino]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate

C30H30N2O4S — CID 25407354

IUPACethyl 2-[[(2S)-2-[methyl(2-phenoxyethyl)amino]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](c1ccccc1)N(C)CCOc1ccccc1
InChIInChI=1S/C30H30N2O4S/c1-3-35-30(34)25-21-26(22-13-7-4-8-14-22)37-29(25)31-28(33)27(23-15-9-5-10-16-23)32(2)19-20-36-24-17-11-6-12-18-24/h4-18,21,27H,3,19-20H2,1-2H3,(H,31,33)/t27-/m0/s1
InChIKeyRHFFPKUMDIFOBP-MHZLTWQESA-N
MW514.65 g/mol
LogP6.28
Rot. Bonds11

About ethyl 2-[[(2S)-2-[methyl(2-phenoxyethyl)amino]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[(2S)-2-[methyl(2-phenoxyethyl)amino]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 25407354) has the molecular formula C30H30N2O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[methyl(2-phenoxyethyl)amino]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-[methyl(2-phenoxyethyl)amino]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID25407354
Molecular FormulaC30H30N2O4S
Molecular Weight514.65 g/mol
Exact Mass514.19
IUPAC Nameethyl 2-[[(2S)-2-[methyl(2-phenoxyethyl)amino]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](c1ccccc1)N(C)CCOc1ccccc1
InChIInChI=1S/C30H30N2O4S/c1-3-35-30(34)25-21-26(22-13-7-4-8-14-22)37-29(25)31-28(33)27(23-15-9-5-10-16-23)32(2)19-20-36-24-17-11-6-12-18-24/h4-18,21,27H,3,19-20H2,1-2H3,(H,31,33)/t27-/m0/s1
InChIKeyRHFFPKUMDIFOBP-MHZLTWQESA-N
XLogP6.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5-phenylthiophene-3-carboxylate
CID 28692926
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1189333
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-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
ethyl 2-[(4,5-dimethylthiophene-3-carbonyl)amino]-5-phenylthiophene-3-carboxylate
CID 84560163
ethyl 2-[[(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 8827916
ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-[methyl(2-phenoxyethyl)amino]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-2-[methyl(2-phenoxyethyl)amino]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate (CID 25407354) is ethyl 2-[[(2S)-2-[methyl(2-phenoxyethyl)amino]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-2-[methyl(2-phenoxyethyl)amino]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-2-[methyl(2-phenoxyethyl)amino]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](c1ccccc1)N(C)CCOc1ccccc1.
What is the InChIKey of ethyl 2-[[(2S)-2-[methyl(2-phenoxyethyl)amino]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is RHFFPKUMDIFOBP-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30N2O4S/c1-3-35-30(34)25-21-26(22-13-7-4-8-14-22)37-29(25)31-28(33)27(23-15-9-5-10-16-23)32(2)19-20-36-24-17-11-6-12-18-24/h4-18,21,27H,3,19-20H2,1-2H3,(H,31,33)/t27-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-[methyl(2-phenoxyethyl)amino]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[(2S)-2-[methyl(2-phenoxyethyl)amino]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 514.65 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-[methyl(2-phenoxyethyl)amino]-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 25407354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).