2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid

C29H28BrNO6S — CID 68833977

About 2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid

2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid (PubChem CID 68833977) has the molecular formula C29H28BrNO6S and a molecular weight of 598.52 g/mol. Its IUPAC name is 2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid
• PubChem CID: 68833977
• Molecular Formula: C29H28BrNO6S
• Molecular Weight: 598.52 g/mol
• Exact Mass: 597.08
• IUPAC Name: 2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid
• SMILES: COC(=O)c1sc(-c2cccc(N(C(=O)C=Cc3ccccc3)C3CCCCC3)c2)c(Br)c1OCC(=O)O
• InChI: InChI=1S/C29H28BrNO6S/c1-36-29(35)28-26(37-18-24(33)34)25(30)27(38-28)20-11-8-14-22(17-20)31(21-12-6-3-7-13-21)23(32)16-15-19-9-4-2-5-10-19/h2,4-5,8-11,14-17,21H,3,6-7,12-13,18H2,1H3,(H,33,34)
• InChIKey: LPCORENYYWAALQ-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.52
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid?

The IUPAC name of 2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid (CID 68833977) is 2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid.

What is the SMILES notation for 2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid?

The canonical SMILES for 2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid is COC(=O)c1sc(-c2cccc(N(C(=O)C=Cc3ccccc3)C3CCCCC3)c2)c(Br)c1OCC(=O)O.

What is the InChIKey of 2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid?

The InChIKey is LPCORENYYWAALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrNO6S/c1-36-29(35)28-26(37-18-24(33)34)25(30)27(38-28)20-11-8-14-22(17-20)31(21-12-6-3-7-13-21)23(32)16-15-19-9-4-2-5-10-19/h2,4-5,8-11,14-17,21H,3,6-7,12-13,18H2,1H3,(H,33,34).

What are the key properties of 2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid?

2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid has a molecular weight of 598.52 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid is sourced from PubChem (CID 68833977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).