ethyl 4-(4-bromophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate

C29H32BrNO5S — CID 19184829

IUPACethyl 4-(4-bromophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCCCCCOc1ccc(/C=C/C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)OCC)cc1OC
InChIInChI=1S/C29H32BrNO5S/c1-4-6-7-8-17-36-24-15-9-20(18-25(24)34-3)10-16-26(32)31-28-27(29(33)35-5-2)23(19-37-28)21-11-13-22(30)14-12-21/h9-16,18-19H,4-8,17H2,1-3H3,(H,31,32)/b16-10+
InChIKeyXWMSKDDWAOFRHR-MHWRWJLKSA-N
MW586.55 g/mol
LogP7.97
Rot. Bonds13

About ethyl 4-(4-bromophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate

ethyl 4-(4-bromophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 19184829) has the molecular formula C29H32BrNO5S and a molecular weight of 586.55 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
PubChem CID19184829
Molecular FormulaC29H32BrNO5S
Molecular Weight586.55 g/mol
Exact Mass585.12
IUPAC Nameethyl 4-(4-bromophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCCCCCOc1ccc(/C=C/C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)OCC)cc1OC
InChIInChI=1S/C29H32BrNO5S/c1-4-6-7-8-17-36-24-15-9-20(18-25(24)34-3)10-16-26(32)31-28-27(29(33)35-5-2)23(19-37-28)21-11-13-22(30)14-12-21/h9-16,18-19H,4-8,17H2,1-3H3,(H,31,32)/b16-10+
InChIKeyXWMSKDDWAOFRHR-MHWRWJLKSA-N
XLogP7.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.55
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-bromophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 19174430
ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19236849
ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 19184832
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 5190405
ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 19236852
ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 19236848
ethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19203039
ethyl 4-(3,4-dimethylphenyl)-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4074712
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1183191
ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19184860
methyl 2-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199796
ethyl 4-(4-bromophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4549887

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate (CID 19184829) is ethyl 4-(4-bromophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate is CCCCCCOc1ccc(/C=C/C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)OCC)cc1OC.
What is the InChIKey of ethyl 4-(4-bromophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
The InChIKey is XWMSKDDWAOFRHR-MHWRWJLKSA-N. The full InChI is InChI=1S/C29H32BrNO5S/c1-4-6-7-8-17-36-24-15-9-20(18-25(24)34-3)10-16-26(32)31-28-27(29(33)35-5-2)23(19-37-28)21-11-13-22(30)14-12-21/h9-16,18-19H,4-8,17H2,1-3H3,(H,31,32)/b16-10+.
What are the key properties of ethyl 4-(4-bromophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-bromophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 586.55 g/mol, XLogP of 7.97, 13 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-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19184829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).