ethyl 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate

C23H22BrNO5S — CID 4095038

IUPACethyl 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H22BrNO5S/c1-4-30-23(27)21-17(15-6-8-16(24)9-7-15)13-31-22(21)25-20(26)12-14-5-10-18(28-2)19(11-14)29-3/h5-11,13H,4,12H2,1-3H3,(H,25,26)
InChIKeyZXLXOTZETJGUEU-UHFFFAOYSA-N
MW504.40 g/mol
LogP5.55
Rot. Bonds8

About ethyl 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 4095038) has the molecular formula C23H22BrNO5S and a molecular weight of 504.40 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID4095038
Molecular FormulaC23H22BrNO5S
Molecular Weight504.40 g/mol
Exact Mass503.04
IUPAC Nameethyl 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H22BrNO5S/c1-4-30-23(27)21-17(15-6-8-16(24)9-7-15)13-31-22(21)25-20(26)12-14-5-10-18(28-2)19(11-14)29-3/h5-11,13H,4,12H2,1-3H3,(H,25,26)
InChIKeyZXLXOTZETJGUEU-UHFFFAOYSA-N
XLogP5.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.40
LogP ≤ 55.55
H-Bond Donors ≤ 51
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-(4-bromophenyl)-2-[[2-(diethylamino)acetyl]amino]thiophene-3-carboxylate
CID 2411943
ethyl 4-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221565
ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 4782974
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 2-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 2071409
ethyl 4-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1038260
ethyl 4-(3,4-dimethoxyphenyl)-2-(methylcarbamothioylamino)thiophene-3-carboxylate
CID 8654567
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693073
ethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 4180955
ethyl 4-(3,4-dimethoxyphenyl)-2-[(2-morpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 5234809
methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate
CID 3267433
ethyl 2-acetamido-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 735051

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate (CID 4095038) is ethyl 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is ZXLXOTZETJGUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO5S/c1-4-30-23(27)21-17(15-6-8-16(24)9-7-15)13-31-22(21)25-20(26)12-14-5-10-18(28-2)19(11-14)29-3/h5-11,13H,4,12H2,1-3H3,(H,25,26).
What are the key properties of ethyl 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 504.40 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 4095038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).