ethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate

C25H25BrClNO4S — CID 19205961

IUPACethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCCOc1cc(C)c(Cl)c(C)c1Br
InChIInChI=1S/C25H25BrClNO4S/c1-4-31-25(30)21-18(17-9-6-5-7-10-17)14-33-24(21)28-20(29)11-8-12-32-19-13-15(2)23(27)16(3)22(19)26/h5-7,9-10,13-14H,4,8,11-12H2,1-3H3,(H,28,29)
InChIKeyLWBBSIUMGPIVSU-UHFFFAOYSA-N
MW550.90 g/mol
LogP7.42
Rot. Bonds9

About ethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate

ethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate (PubChem CID 19205961) has the molecular formula C25H25BrClNO4S and a molecular weight of 550.90 g/mol. Its IUPAC name is ethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate
PubChem CID19205961
Molecular FormulaC25H25BrClNO4S
Molecular Weight550.90 g/mol
Exact Mass549.04
IUPAC Nameethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCCOc1cc(C)c(Cl)c(C)c1Br
InChIInChI=1S/C25H25BrClNO4S/c1-4-31-25(30)21-18(17-9-6-5-7-10-17)14-33-24(21)28-20(29)11-8-12-32-19-13-15(2)23(27)16(3)22(19)26/h5-7,9-10,13-14H,4,8,11-12H2,1-3H3,(H,28,29)
InChIKeyLWBBSIUMGPIVSU-UHFFFAOYSA-N
XLogP7.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.90
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19188491
ethyl 2-[4-(2-bromo-4-ethylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19203044
ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 19236953
(2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206077
ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2382749
ethyl 2-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 2071409
ethyl 2-[4-(2-methoxyphenoxy)butanoylamino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 2954522
ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 19206358
ethyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19206360
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 4-(4-methylphenyl)-2-(4-phenoxybutanoylcarbamothioylamino)thiophene-3-carboxylate
CID 19188442

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate (CID 19205961) is ethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCCOc1cc(C)c(Cl)c(C)c1Br.
What is the InChIKey of ethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate?
The InChIKey is LWBBSIUMGPIVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrClNO4S/c1-4-31-25(30)21-18(17-9-6-5-7-10-17)14-33-24(21)28-20(29)11-8-12-32-19-13-15(2)23(27)16(3)22(19)26/h5-7,9-10,13-14H,4,8,11-12H2,1-3H3,(H,28,29).
What are the key properties of ethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate has a molecular weight of 550.90 g/mol, XLogP of 7.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19205961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).