3-[[4-(4-bromophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C23H24BrNO5S — CID 4079929

About 3-[[4-(4-bromophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[[4-(4-bromophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 4079929) has the molecular formula C23H24BrNO5S and a molecular weight of 506.42 g/mol. Its IUPAC name is 3-[[4-(4-bromophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-(4-bromophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 4079929
• Molecular Formula: C23H24BrNO5S
• Molecular Weight: 506.42 g/mol
• Exact Mass: 505.06
• IUPAC Name: 3-[[4-(4-bromophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CC(C)OC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C1C2CCC(C2)C1C(=O)O
• InChI: InChI=1S/C23H24BrNO5S/c1-11(2)30-23(29)19-16(12-5-7-15(24)8-6-12)10-31-21(19)25-20(26)17-13-3-4-14(9-13)18(17)22(27)28/h5-8,10-11,13-14,17-18H,3-4,9H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: BTJLIIHVQWTMTK-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.42
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-bromophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 3-[[4-(4-bromophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 4079929) is 3-[[4-(4-bromophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 3-[[4-(4-bromophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 3-[[4-(4-bromophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)OC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C1C2CCC(C2)C1C(=O)O.

What is the InChIKey of 3-[[4-(4-bromophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is BTJLIIHVQWTMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO5S/c1-11(2)30-23(29)19-16(12-5-7-15(24)8-6-12)10-31-21(19)25-20(26)17-13-3-4-14(9-13)18(17)22(27)28/h5-8,10-11,13-14,17-18H,3-4,9H2,1-2H3,(H,25,26)(H,27,28).

What are the key properties of 3-[[4-(4-bromophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

3-[[4-(4-bromophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 506.42 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-bromophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 4079929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).