ethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate

C30H27BrN2O5S — CID 7905644

IUPACethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(O[C@@H](C)C(=O)Nc3ccc(Br)cc3)cc2)sc(C)c1-c1ccccc1
InChIInChI=1S/C30H27BrN2O5S/c1-4-37-30(36)26-25(20-8-6-5-7-9-20)19(3)39-29(26)33-28(35)21-10-16-24(17-11-21)38-18(2)27(34)32-23-14-12-22(31)13-15-23/h5-18H,4H2,1-3H3,(H,32,34)(H,33,35)/t18-/m0/s1
InChIKeyILAORMNJKNFSRW-SFHVURJKSA-N
MW607.53 g/mol
LogP7.32
Rot. Bonds9

About ethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate

ethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 7905644) has the molecular formula C30H27BrN2O5S and a molecular weight of 607.53 g/mol. Its IUPAC name is ethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID7905644
Molecular FormulaC30H27BrN2O5S
Molecular Weight607.53 g/mol
Exact Mass606.08
IUPAC Nameethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(O[C@@H](C)C(=O)Nc3ccc(Br)cc3)cc2)sc(C)c1-c1ccccc1
InChIInChI=1S/C30H27BrN2O5S/c1-4-37-30(36)26-25(20-8-6-5-7-9-20)19(3)39-29(26)33-28(35)21-10-16-24(17-11-21)38-18(2)27(34)32-23-14-12-22(31)13-15-23/h5-18H,4H2,1-3H3,(H,32,34)(H,33,35)/t18-/m0/s1
InChIKeyILAORMNJKNFSRW-SFHVURJKSA-N
XLogP7.32
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.53
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,5-dimethyl-2-[[4-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate
CID 7905625
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 2-[[4-(1-hydrazinyl-1-oxopropan-2-yl)oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 5107555
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28693599
ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate
CID 1295778
ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 4765795
ethyl 2-[[4-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 7905662
2-(4-bromophenoxy)-N-(4-ethylphenyl)propanamide
CID 132791420
ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 4137197
ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate
CID 1118697
ethyl 4,5-dimethyl-2-[[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate
CID 4518471
4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid
CID 2921723

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 7905644) is ethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(O[C@@H](C)C(=O)Nc3ccc(Br)cc3)cc2)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is ILAORMNJKNFSRW-SFHVURJKSA-N. The full InChI is InChI=1S/C30H27BrN2O5S/c1-4-37-30(36)26-25(20-8-6-5-7-9-20)19(3)39-29(26)33-28(35)21-10-16-24(17-11-21)38-18(2)27(34)32-23-14-12-22(31)13-15-23/h5-18H,4H2,1-3H3,(H,32,34)(H,33,35)/t18-/m0/s1.
What are the key properties of ethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
ethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 607.53 g/mol, XLogP of 7.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 7905644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).