5-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid

C30H25N3O6S2 — CID 22189411

About 5-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid

5-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid (PubChem CID 22189411) has the molecular formula C30H25N3O6S2 and a molecular weight of 587.68 g/mol. Its IUPAC name is 5-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
• PubChem CID: 22189411
• Molecular Formula: C30H25N3O6S2
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.12
• IUPAC Name: 5-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(O)c(C(=O)O)c1
• InChI: InChI=1S/C30H25N3O6S2/c1-18(27(35)32-21-11-14-26(34)24(16-21)30(38)39)41-22-12-9-20(10-13-22)31-29(37)25(17-23-8-5-15-40-23)33-28(36)19-6-3-2-4-7-19/h2-18,34H,1H3,(H,31,37)(H,32,35)(H,33,36)(H,38,39)/b25-17-
• InChIKey: ROHUPQBSSMDCQH-UQQQWYQISA-N
• XLogP: 5.68
• TPSA: 144.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid?

The IUPAC name of 5-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid (CID 22189411) is 5-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid is CC(Sc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(O)c(C(=O)O)c1.

What is the InChIKey of 5-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid?

The InChIKey is ROHUPQBSSMDCQH-UQQQWYQISA-N. The full InChI is InChI=1S/C30H25N3O6S2/c1-18(27(35)32-21-11-14-26(34)24(16-21)30(38)39)41-22-12-9-20(10-13-22)31-29(37)25(17-23-8-5-15-40-23)33-28(36)19-6-3-2-4-7-19/h2-18,34H,1H3,(H,31,37)(H,32,35)(H,33,36)(H,38,39)/b25-17-.

What are the key properties of 5-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid?

5-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid has a molecular weight of 587.68 g/mol, XLogP of 5.68, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 22189411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).