methyl 2-[[2-(4-bromophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H22BrNO3S — CID 4104845

About methyl 2-[[2-(4-bromophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(4-bromophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4104845) has the molecular formula C24H22BrNO3S and a molecular weight of 484.42 g/mol. Its IUPAC name is methyl 2-[[2-(4-bromophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-(4-bromophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4104845
• Molecular Formula: C24H22BrNO3S
• Molecular Weight: 484.42 g/mol
• Exact Mass: 483.05
• IUPAC Name: methyl 2-[[2-(4-bromophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)Cc2ccc(Br)cc2)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C24H22BrNO3S/c1-29-24(28)22-19-12-9-17(16-5-3-2-4-6-16)14-20(19)30-23(22)26-21(27)13-15-7-10-18(25)11-8-15/h2-8,10-11,17H,9,12-14H2,1H3,(H,26,27)
• InChIKey: XDMNLTYIUJXFFI-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.42
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-(4-bromophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4104845) is methyl 2-[[2-(4-bromophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-(4-bromophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)Cc2ccc(Br)cc2)sc2c1CCC(c1ccccc1)C2.

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

The InChIKey is XDMNLTYIUJXFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO3S/c1-29-24(28)22-19-12-9-17(16-5-3-2-4-6-16)14-20(19)30-23(22)26-21(27)13-15-7-10-18(25)11-8-15/h2-8,10-11,17H,9,12-14H2,1H3,(H,26,27).

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

methyl 2-[[2-(4-bromophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 484.42 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(4-bromophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4104845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).