methyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

C27H26BrNO4S — CID 19229176

About methyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate

methyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (PubChem CID 19229176) has the molecular formula C27H26BrNO4S and a molecular weight of 540.48 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
• PubChem CID: 19229176
• Molecular Formula: C27H26BrNO4S
• Molecular Weight: 540.48 g/mol
• Exact Mass: 539.08
• IUPAC Name: methyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
• SMILES: CCOc1ccc(Br)cc1/C=C/C(=O)Nc1scc(-c2ccc3c(c2)CCCC3)c1C(=O)OC
• InChI: InChI=1S/C27H26BrNO4S/c1-3-33-23-12-11-21(28)15-20(23)10-13-24(30)29-26-25(27(31)32-2)22(16-34-26)19-9-8-17-6-4-5-7-18(17)14-19/h8-16H,3-7H2,1-2H3,(H,29,30)/b13-10+
• InChIKey: WJLPOZGJSFHCBC-JLHYYAGUSA-N
• XLogP: 6.89
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.48
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate (CID 19229176) is methyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is CCOc1ccc(Br)cc1/C=C/C(=O)Nc1scc(-c2ccc3c(c2)CCCC3)c1C(=O)OC.

What is the InChIKey of methyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

The InChIKey is WJLPOZGJSFHCBC-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H26BrNO4S/c1-3-33-23-12-11-21(28)15-20(23)10-13-24(30)29-26-25(27(31)32-2)22(16-34-26)19-9-8-17-6-4-5-7-18(17)14-19/h8-16H,3-7H2,1-2H3,(H,29,30)/b13-10+.

What are the key properties of methyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate?

methyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate has a molecular weight of 540.48 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 19229176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).