methyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H20BrNO3S — CID 3408187

About methyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3408187) has the molecular formula C20H20BrNO3S and a molecular weight of 434.36 g/mol. Its IUPAC name is methyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3408187
• Molecular Formula: C20H20BrNO3S
• Molecular Weight: 434.36 g/mol
• Exact Mass: 433.03
• IUPAC Name: methyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C=Cc2ccc(Br)cc2)sc2c1CCC(C)C2
• InChI: InChI=1S/C20H20BrNO3S/c1-12-3-9-15-16(11-12)26-19(18(15)20(24)25-2)22-17(23)10-6-13-4-7-14(21)8-5-13/h4-8,10,12H,3,9,11H2,1-2H3,(H,22,23)
• InChIKey: RYUKWOHWXXQATI-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.36
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3408187) is methyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C=Cc2ccc(Br)cc2)sc2c1CCC(C)C2.

What is the InChIKey of methyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is RYUKWOHWXXQATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO3S/c1-12-3-9-15-16(11-12)26-19(18(15)20(24)25-2)22-17(23)10-6-13-4-7-14(21)8-5-13/h4-8,10,12H,3,9,11H2,1-2H3,(H,22,23).

What are the key properties of methyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 434.36 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3408187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).