5-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid

C33H26Cl2FN3O5S — CID 19305217

About 5-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid

5-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid (PubChem CID 19305217) has the molecular formula C33H26Cl2FN3O5S and a molecular weight of 666.56 g/mol. Its IUPAC name is 5-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid.

Molecular Properties

• Compound Name: 5-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid
• PubChem CID: 19305217
• Molecular Formula: C33H26Cl2FN3O5S
• Molecular Weight: 666.56 g/mol
• Exact Mass: 665.10
• IUPAC Name: 5-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2c(F)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
• InChI: InChI=1S/C33H26Cl2FN3O5S/c1-2-29(32(42)38-21-14-15-26(35)24(17-21)33(43)44)45-22-11-6-10-20(16-22)37-31(41)28(18-23-25(34)12-7-13-27(23)36)39-30(40)19-8-4-3-5-9-19/h3-18,29H,2H2,1H3,(H,37,41)(H,38,42)(H,39,40)(H,43,44)/b28-18+
• InChIKey: DISYPHIZQIUFLD-MTDXEUNCSA-N
• XLogP: 7.75
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.56
LogP ≤ 5	7.75
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 5-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid?

The IUPAC name of 5-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid (CID 19305217) is 5-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid.

What is the SMILES notation for 5-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid?

The canonical SMILES for 5-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid is CCC(Sc1cccc(NC(=O)/C(=C\c2c(F)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1.

What is the InChIKey of 5-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid?

The InChIKey is DISYPHIZQIUFLD-MTDXEUNCSA-N. The full InChI is InChI=1S/C33H26Cl2FN3O5S/c1-2-29(32(42)38-21-14-15-26(35)24(17-21)33(43)44)45-22-11-6-10-20(16-22)37-31(41)28(18-23-25(34)12-7-13-27(23)36)39-30(40)19-8-4-3-5-9-19/h3-18,29H,2H2,1H3,(H,37,41)(H,38,42)(H,39,40)(H,43,44)/b28-18+.

What are the key properties of 5-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid?

5-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid has a molecular weight of 666.56 g/mol, XLogP of 7.75, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 19305217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).