5-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid

C32H27ClN4O5S — CID 19312417

About 5-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid

5-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid (PubChem CID 19312417) has the molecular formula C32H27ClN4O5S and a molecular weight of 615.11 g/mol. Its IUPAC name is 5-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid.

Molecular Properties

• Compound Name: 5-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid
• PubChem CID: 19312417
• Molecular Formula: C32H27ClN4O5S
• Molecular Weight: 615.11 g/mol
• Exact Mass: 614.14
• IUPAC Name: 5-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
• InChI: InChI=1S/C32H27ClN4O5S/c1-2-28(31(40)36-23-13-14-26(33)25(18-23)32(41)42)43-24-12-6-11-22(17-24)35-30(39)27(16-20-8-7-15-34-19-20)37-29(38)21-9-4-3-5-10-21/h3-19,28H,2H2,1H3,(H,35,39)(H,36,40)(H,37,38)(H,41,42)/b27-16-
• InChIKey: NADALYHJNIPEQI-YUMHPJSZSA-N
• XLogP: 6.35
• TPSA: 137.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.11
LogP ≤ 5	6.35
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 5-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid?

The IUPAC name of 5-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid (CID 19312417) is 5-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid.

What is the SMILES notation for 5-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid?

The canonical SMILES for 5-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid is CCC(Sc1cccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1.

What is the InChIKey of 5-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid?

The InChIKey is NADALYHJNIPEQI-YUMHPJSZSA-N. The full InChI is InChI=1S/C32H27ClN4O5S/c1-2-28(31(40)36-23-13-14-26(33)25(18-23)32(41)42)43-24-12-6-11-22(17-24)35-30(39)27(16-20-8-7-15-34-19-20)37-29(38)21-9-4-3-5-10-21/h3-19,28H,2H2,1H3,(H,35,39)(H,36,40)(H,37,38)(H,41,42)/b27-16-.

What are the key properties of 5-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid?

5-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid has a molecular weight of 615.11 g/mol, XLogP of 6.35, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 19312417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).