3-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid

C36H28ClN3O5S — CID 19311410

About 3-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid

3-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid (PubChem CID 19311410) has the molecular formula C36H28ClN3O5S and a molecular weight of 650.16 g/mol. Its IUPAC name is 3-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
• PubChem CID: 19311410
• Molecular Formula: C36H28ClN3O5S
• Molecular Weight: 650.16 g/mol
• Exact Mass: 649.14
• IUPAC Name: 3-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
• SMILES: CC(Sc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(C(=O)O)ccc1Cl
• InChI: InChI=1S/C36H28ClN3O5S/c1-22(33(41)39-31-20-26(36(44)45)17-18-30(31)37)46-28-15-8-14-27(21-28)38-35(43)32(40-34(42)24-10-3-2-4-11-24)19-25-13-7-12-23-9-5-6-16-29(23)25/h2-22H,1H3,(H,38,43)(H,39,41)(H,40,42)(H,44,45)/b32-19+
• InChIKey: GKMUPVPBHXOEBT-BIZUNTBRSA-N
• XLogP: 7.72
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.16
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid?

The IUPAC name of 3-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid (CID 19311410) is 3-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid.

What is the SMILES notation for 3-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid?

The canonical SMILES for 3-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid is CC(Sc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(C(=O)O)ccc1Cl.

What is the InChIKey of 3-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid?

The InChIKey is GKMUPVPBHXOEBT-BIZUNTBRSA-N. The full InChI is InChI=1S/C36H28ClN3O5S/c1-22(33(41)39-31-20-26(36(44)45)17-18-30(31)37)46-28-15-8-14-27(21-28)38-35(43)32(40-34(42)24-10-3-2-4-11-24)19-25-13-7-12-23-9-5-6-16-29(23)25/h2-22H,1H3,(H,38,43)(H,39,41)(H,40,42)(H,44,45)/b32-19+.

What are the key properties of 3-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid?

3-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid has a molecular weight of 650.16 g/mol, XLogP of 7.72, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid is sourced from PubChem (CID 19311410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).