methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino)propoxy]phenyl]propanoate

C39H36N2O5S — CID 69126655

About methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino)propoxy]phenyl]propanoate

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino)propoxy]phenyl]propanoate (PubChem CID 69126655) has the molecular formula C39H36N2O5S and a molecular weight of 644.79 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino)propoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino)propoxy]phenyl]propanoate
• PubChem CID: 69126655
• Molecular Formula: C39H36N2O5S
• Molecular Weight: 644.79 g/mol
• Exact Mass: 644.23
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino)propoxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OCCCN(C(=O)/C=C/c2cccs2)c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C39H36N2O5S/c1-45-39(44)36(40-35-18-9-8-17-34(35)38(43)30-12-4-2-5-13-30)28-29-19-21-32(22-20-29)46-26-11-25-41(31-14-6-3-7-15-31)37(42)24-23-33-16-10-27-47-33/h2-10,12-24,27,36,40H,11,25-26,28H2,1H3/b24-23+/t36-/m0/s1
• InChIKey: UMRYRAAROPBMPP-KQRODCFYSA-N
• XLogP: 7.69
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.79
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino)propoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino)propoxy]phenyl]propanoate (CID 69126655) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino)propoxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino)propoxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino)propoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCCN(C(=O)/C=C/c2cccs2)c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino)propoxy]phenyl]propanoate?

The InChIKey is UMRYRAAROPBMPP-KQRODCFYSA-N. The full InChI is InChI=1S/C39H36N2O5S/c1-45-39(44)36(40-35-18-9-8-17-34(35)38(43)30-12-4-2-5-13-30)28-29-19-21-32(22-20-29)46-26-11-25-41(31-14-6-3-7-15-31)37(42)24-23-33-16-10-27-47-33/h2-10,12-24,27,36,40H,11,25-26,28H2,1H3/b24-23+/t36-/m0/s1.

What are the key properties of methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino)propoxy]phenyl]propanoate?

methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino)propoxy]phenyl]propanoate has a molecular weight of 644.79 g/mol, XLogP of 7.69, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino)propoxy]phenyl]propanoate is sourced from PubChem (CID 69126655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).