methyl 4-[[2-[4-[[2-benzamido-3-[5-(2-methoxyphenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate

C37H31N3O7S — CID 74017579

About methyl 4-[[2-[4-[[2-benzamido-3-[5-(2-methoxyphenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate

methyl 4-[[2-[4-[[2-benzamido-3-[5-(2-methoxyphenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate (PubChem CID 74017579) has the molecular formula C37H31N3O7S and a molecular weight of 661.74 g/mol. Its IUPAC name is methyl 4-[[2-[4-[[2-benzamido-3-[5-(2-methoxyphenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[4-[[2-benzamido-3-[5-(2-methoxyphenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
• PubChem CID: 74017579
• Molecular Formula: C37H31N3O7S
• Molecular Weight: 661.74 g/mol
• Exact Mass: 661.19
• IUPAC Name: methyl 4-[[2-[4-[[2-benzamido-3-[5-(2-methoxyphenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)C(=Cc3ccc(-c4ccccc4OC)o3)NC(=O)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C37H31N3O7S/c1-45-32-11-7-6-10-30(32)33-21-18-28(47-33)22-31(40-35(42)24-8-4-3-5-9-24)36(43)39-27-16-19-29(20-17-27)48-23-34(41)38-26-14-12-25(13-15-26)37(44)46-2/h3-22H,23H2,1-2H3,(H,38,41)(H,39,43)(H,40,42)
• InChIKey: BJVZBZWDYCTGIQ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 135.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.74
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[[2-benzamido-3-[5-(2-methoxyphenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-[4-[[2-benzamido-3-[5-(2-methoxyphenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate (CID 74017579) is methyl 4-[[2-[4-[[2-benzamido-3-[5-(2-methoxyphenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-[4-[[2-benzamido-3-[5-(2-methoxyphenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-[4-[[2-benzamido-3-[5-(2-methoxyphenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)C(=Cc3ccc(-c4ccccc4OC)o3)NC(=O)c3ccccc3)cc2)cc1.

What is the InChIKey of methyl 4-[[2-[4-[[2-benzamido-3-[5-(2-methoxyphenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?

The InChIKey is BJVZBZWDYCTGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N3O7S/c1-45-32-11-7-6-10-30(32)33-21-18-28(47-33)22-31(40-35(42)24-8-4-3-5-9-24)36(43)39-27-16-19-29(20-17-27)48-23-34(41)38-26-14-12-25(13-15-26)37(44)46-2/h3-22H,23H2,1-2H3,(H,38,41)(H,39,43)(H,40,42).

What are the key properties of methyl 4-[[2-[4-[[2-benzamido-3-[5-(2-methoxyphenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate?

methyl 4-[[2-[4-[[2-benzamido-3-[5-(2-methoxyphenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate has a molecular weight of 661.74 g/mol, XLogP of 6.88, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[4-[[2-benzamido-3-[5-(2-methoxyphenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 74017579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).