ethyl 4,5-dimethyl-2-[[4-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate

C31H30N2O6S — CID 7905625

IUPACethyl 4,5-dimethyl-2-[[4-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)sc(C)c1C
InChIInChI=1S/C31H30N2O6S/c1-5-37-31(36)27-19(2)21(4)40-30(27)33-29(35)22-11-15-25(16-12-22)38-20(3)28(34)32-23-13-17-26(18-14-23)39-24-9-7-6-8-10-24/h6-18,20H,5H2,1-4H3,(H,32,34)(H,33,35)/t20-/m1/s1
InChIKeyZKQANBCYSGQYIM-HXUWFJFHSA-N
MW558.66 g/mol
LogP6.99
Rot. Bonds10

About ethyl 4,5-dimethyl-2-[[4-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[4-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate (PubChem CID 7905625) has the molecular formula C31H30N2O6S and a molecular weight of 558.66 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[4-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[4-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate
PubChem CID7905625
Molecular FormulaC31H30N2O6S
Molecular Weight558.66 g/mol
Exact Mass558.18
IUPAC Nameethyl 4,5-dimethyl-2-[[4-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)sc(C)c1C
InChIInChI=1S/C31H30N2O6S/c1-5-37-31(36)27-19(2)21(4)40-30(27)33-29(35)22-11-15-25(16-12-22)38-20(3)28(34)32-23-13-17-26(18-14-23)39-24-9-7-6-8-10-24/h6-18,20H,5H2,1-4H3,(H,32,34)(H,33,35)/t20-/m1/s1
InChIKeyZKQANBCYSGQYIM-HXUWFJFHSA-N
XLogP6.99
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4,5-dimethyl-2-[[4-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[4-(1-hydrazinyl-1-oxopropan-2-yl)oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 5107555
ethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 7905644
ethyl 4,5-dimethyl-2-[[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate
CID 4518471
ethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1191013
ethyl 2-[[4-[1-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3377084
N-benzyl-4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzamide
CID 4252954
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
ethyl 2-benzamido-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2167737
N-(4-chloro-2-methylphenyl)-4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzamide
CID 4051387
ethyl 2-[[4-[1-[2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4306384
ethyl 2-benzamido-5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 994187
N-[2,6-di(propan-2-yl)phenyl]-4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzamide
CID 4101668

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[4-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[4-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate (CID 7905625) is ethyl 4,5-dimethyl-2-[[4-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[4-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[4-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[4-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate?
The InChIKey is ZKQANBCYSGQYIM-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H30N2O6S/c1-5-37-31(36)27-19(2)21(4)40-30(27)33-29(35)22-11-15-25(16-12-22)38-20(3)28(34)32-23-13-17-26(18-14-23)39-24-9-7-6-8-10-24/h6-18,20H,5H2,1-4H3,(H,32,34)(H,33,35)/t20-/m1/s1.
What are the key properties of ethyl 4,5-dimethyl-2-[[4-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[4-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate has a molecular weight of 558.66 g/mol, XLogP of 6.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[4-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 7905625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).