butyl 4-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate

C39H35N3O5S2 — CID 19313080

About butyl 4-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate

butyl 4-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (PubChem CID 19313080) has the molecular formula C39H35N3O5S2 and a molecular weight of 689.86 g/mol. Its IUPAC name is butyl 4-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

Molecular Properties

• Compound Name: butyl 4-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
• PubChem CID: 19313080
• Molecular Formula: C39H35N3O5S2
• Molecular Weight: 689.86 g/mol
• Exact Mass: 689.20
• IUPAC Name: butyl 4-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
• SMILES: CCCCOC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3)c2)c2ccccc2)cc1
• InChI: InChI=1S/C39H35N3O5S2/c1-2-3-23-47-39(46)29-19-21-30(22-20-29)40-38(45)35(27-12-6-4-7-13-27)49-33-17-10-16-31(25-33)41-37(44)34(26-32-18-11-24-48-32)42-36(43)28-14-8-5-9-15-28/h4-22,24-26,35H,2-3,23H2,1H3,(H,40,45)(H,41,44)(H,42,43)/b34-26-
• InChIKey: KBQYENCLIPUONR-CLIDGEQKSA-N
• XLogP: 8.59
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.86
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 butyl 4-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

The IUPAC name of butyl 4-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (CID 19313080) is butyl 4-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

What is the SMILES notation for butyl 4-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

The canonical SMILES for butyl 4-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3)c2)c2ccccc2)cc1.

What is the InChIKey of butyl 4-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

The InChIKey is KBQYENCLIPUONR-CLIDGEQKSA-N. The full InChI is InChI=1S/C39H35N3O5S2/c1-2-3-23-47-39(46)29-19-21-30(22-20-29)40-38(45)35(27-12-6-4-7-13-27)49-33-17-10-16-31(25-33)41-37(44)34(26-32-18-11-24-48-32)42-36(43)28-14-8-5-9-15-28/h4-22,24-26,35H,2-3,23H2,1H3,(H,40,45)(H,41,44)(H,42,43)/b34-26-.

What are the key properties of butyl 4-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

butyl 4-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate has a molecular weight of 689.86 g/mol, XLogP of 8.59, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is sourced from PubChem (CID 19313080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).