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

C30H25N3O5S2 — CID 19312852

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

3-[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid (PubChem CID 19312852) has the molecular formula C30H25N3O5S2 and a molecular weight of 571.68 g/mol. Its IUPAC name is 3-[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
• PubChem CID: 19312852
• Molecular Formula: C30H25N3O5S2
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.12
• IUPAC Name: 3-[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
• SMILES: CC(Sc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(C(=O)O)c1
• InChI: InChI=1S/C30H25N3O5S2/c1-19(27(34)31-22-11-5-10-21(16-22)30(37)38)40-25-13-6-12-23(17-25)32-29(36)26(18-24-14-7-15-39-24)33-28(35)20-8-3-2-4-9-20/h2-19H,1H3,(H,31,34)(H,32,36)(H,33,35)(H,37,38)/b26-18-
• InChIKey: JSNZVMNOBQFWKG-ITYLOYPMSA-N
• XLogP: 5.98
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid?

The IUPAC name of 3-[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid (CID 19312852) is 3-[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid.

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

The canonical SMILES for 3-[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid is CC(Sc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(C(=O)O)c1.

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

The InChIKey is JSNZVMNOBQFWKG-ITYLOYPMSA-N. The full InChI is InChI=1S/C30H25N3O5S2/c1-19(27(34)31-22-11-5-10-21(16-22)30(37)38)40-25-13-6-12-23(17-25)32-29(36)26(18-24-14-7-15-39-24)33-28(35)20-8-3-2-4-9-20/h2-19H,1H3,(H,31,34)(H,32,36)(H,33,35)(H,37,38)/b26-18-.

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

3-[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid has a molecular weight of 571.68 g/mol, XLogP of 5.98, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 19312852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).