ethyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate

C25H24BrNO4S — CID 19229109

IUPACethyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)/C=C/c1cc(Br)ccc1OC
InChIInChI=1S/C25H24BrNO4S/c1-5-31-25(29)23-20(19-9-6-15(2)12-16(19)3)14-32-24(23)27-22(28)11-7-17-13-18(26)8-10-21(17)30-4/h6-14H,5H2,1-4H3,(H,27,28)/b11-7+
InChIKeyPMLRUYCTTXICQC-YRNVUSSQSA-N
MW514.44 g/mol
LogP6.63
Rot. Bonds7

About ethyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate

ethyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate (PubChem CID 19229109) has the molecular formula C25H24BrNO4S and a molecular weight of 514.44 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
PubChem CID19229109
Molecular FormulaC25H24BrNO4S
Molecular Weight514.44 g/mol
Exact Mass513.06
IUPAC Nameethyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)/C=C/c1cc(Br)ccc1OC
InChIInChI=1S/C25H24BrNO4S/c1-5-31-25(29)23-20(19-9-6-15(2)12-16(19)3)14-32-24(23)27-22(28)11-7-17-13-18(26)8-10-21(17)30-4/h6-14H,5H2,1-4H3,(H,27,28)/b11-7+
InChIKeyPMLRUYCTTXICQC-YRNVUSSQSA-N
XLogP6.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.44
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2,4-dimethylphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210864
ethyl 4-(4-bromophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19184829
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19217938
ethyl 4-(2,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210839
ethyl 4-(4-bromophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 5045682
ethyl 2-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218455
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 5190405
ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 35569953
ethyl 4-(4-bromophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6248037
ethyl 4-(3,4-dimethylphenyl)-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4074712
ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4619833
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1183191

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate (CID 19229109) is ethyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)/C=C/c1cc(Br)ccc1OC.
What is the InChIKey of ethyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate?
The InChIKey is PMLRUYCTTXICQC-YRNVUSSQSA-N. The full InChI is InChI=1S/C25H24BrNO4S/c1-5-31-25(29)23-20(19-9-6-15(2)12-16(19)3)14-32-24(23)27-22(28)11-7-17-13-18(26)8-10-21(17)30-4/h6-14H,5H2,1-4H3,(H,27,28)/b11-7+.
What are the key properties of ethyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate?
ethyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate has a molecular weight of 514.44 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19229109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).