methyl 2-[[(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-4-(4-bromophenyl)-5-methylthiophene-3-carboxylate

C25H23Br2NO5S — CID 19228514

About methyl 2-[[(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-4-(4-bromophenyl)-5-methylthiophene-3-carboxylate

methyl 2-[[(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-4-(4-bromophenyl)-5-methylthiophene-3-carboxylate (PubChem CID 19228514) has the molecular formula C25H23Br2NO5S and a molecular weight of 609.34 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-4-(4-bromophenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-4-(4-bromophenyl)-5-methylthiophene-3-carboxylate
• PubChem CID: 19228514
• Molecular Formula: C25H23Br2NO5S
• Molecular Weight: 609.34 g/mol
• Exact Mass: 606.97
• IUPAC Name: methyl 2-[[(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-4-(4-bromophenyl)-5-methylthiophene-3-carboxylate
• SMILES: CCOc1c(Br)cc(/C=C/C(=O)Nc2sc(C)c(-c3ccc(Br)cc3)c2C(=O)OC)cc1OC
• InChI: InChI=1S/C25H23Br2NO5S/c1-5-33-23-18(27)12-15(13-19(23)31-3)6-11-20(29)28-24-22(25(30)32-4)21(14(2)34-24)16-7-9-17(26)10-8-16/h6-13H,5H2,1-4H3,(H,28,29)/b11-6+
• InChIKey: YQOKVFBWRFLUDN-IZZDOVSWSA-N
• XLogP: 7.09
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.34
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-4-(4-bromophenyl)-5-methylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[[(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-4-(4-bromophenyl)-5-methylthiophene-3-carboxylate (CID 19228514) is methyl 2-[[(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-4-(4-bromophenyl)-5-methylthiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-4-(4-bromophenyl)-5-methylthiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-4-(4-bromophenyl)-5-methylthiophene-3-carboxylate is CCOc1c(Br)cc(/C=C/C(=O)Nc2sc(C)c(-c3ccc(Br)cc3)c2C(=O)OC)cc1OC.

What is the InChIKey of methyl 2-[[(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-4-(4-bromophenyl)-5-methylthiophene-3-carboxylate?

The InChIKey is YQOKVFBWRFLUDN-IZZDOVSWSA-N. The full InChI is InChI=1S/C25H23Br2NO5S/c1-5-33-23-18(27)12-15(13-19(23)31-3)6-11-20(29)28-24-22(25(30)32-4)21(14(2)34-24)16-7-9-17(26)10-8-16/h6-13H,5H2,1-4H3,(H,28,29)/b11-6+.

What are the key properties of methyl 2-[[(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-4-(4-bromophenyl)-5-methylthiophene-3-carboxylate?

methyl 2-[[(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-4-(4-bromophenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 609.34 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-4-(4-bromophenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19228514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).