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

C30H26N4O4S2 — CID 22189408

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

4-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide (PubChem CID 22189408) has the molecular formula C30H26N4O4S2 and a molecular weight of 570.70 g/mol. Its IUPAC name is 4-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide.

Molecular Properties

• Compound Name: 4-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
• PubChem CID: 22189408
• Molecular Formula: C30H26N4O4S2
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.14
• IUPAC Name: 4-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(C(N)=O)cc1
• InChI: InChI=1S/C30H26N4O4S2/c1-19(28(36)32-22-11-9-20(10-12-22)27(31)35)40-24-15-13-23(14-16-24)33-30(38)26(18-25-8-5-17-39-25)34-29(37)21-6-3-2-4-7-21/h2-19H,1H3,(H2,31,35)(H,32,36)(H,33,38)(H,34,37)/b26-18-
• InChIKey: PBNVCGVJYGYWQA-ITYLOYPMSA-N
• XLogP: 5.38
• TPSA: 130.39 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	570.70
LogP ≤ 5	5.38
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 4-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide?

The IUPAC name of 4-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide (CID 22189408) is 4-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide.

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

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

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

The InChIKey is PBNVCGVJYGYWQA-ITYLOYPMSA-N. The full InChI is InChI=1S/C30H26N4O4S2/c1-19(28(36)32-22-11-9-20(10-12-22)27(31)35)40-24-15-13-23(14-16-24)33-30(38)26(18-25-8-5-17-39-25)34-29(37)21-6-3-2-4-7-21/h2-19H,1H3,(H2,31,35)(H,32,36)(H,33,38)(H,34,37)/b26-18-.

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

4-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide has a molecular weight of 570.70 g/mol, XLogP of 5.38, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide is sourced from PubChem (CID 22189408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).