3-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid

C39H32ClN3O7S — CID 19307594

About 3-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid

3-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid (PubChem CID 19307594) has the molecular formula C39H32ClN3O7S and a molecular weight of 722.22 g/mol. Its IUPAC name is 3-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid
• PubChem CID: 19307594
• Molecular Formula: C39H32ClN3O7S
• Molecular Weight: 722.22 g/mol
• Exact Mass: 721.16
• IUPAC Name: 3-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid
• SMILES: COc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3cc(C(=O)O)ccc3Cl)c3ccccc3)c2)c1OC
• InChI: InChI=1S/C39H32ClN3O7S/c1-49-33-18-9-15-26(34(33)50-2)21-32(43-36(44)25-13-7-4-8-14-25)37(45)41-28-16-10-17-29(23-28)51-35(24-11-5-3-6-12-24)38(46)42-31-22-27(39(47)48)19-20-30(31)40/h3-23,35H,1-2H3,(H,41,45)(H,42,46)(H,43,44)(H,47,48)/b32-21+
• InChIKey: NLBUDHHHBDOKJW-RUMWWMSVSA-N
• XLogP: 7.94
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.22
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid?

The IUPAC name of 3-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid (CID 19307594) is 3-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid.

What is the SMILES notation for 3-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid?

The canonical SMILES for 3-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid is COc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3cc(C(=O)O)ccc3Cl)c3ccccc3)c2)c1OC.

What is the InChIKey of 3-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid?

The InChIKey is NLBUDHHHBDOKJW-RUMWWMSVSA-N. The full InChI is InChI=1S/C39H32ClN3O7S/c1-49-33-18-9-15-26(34(33)50-2)21-32(43-36(44)25-13-7-4-8-14-25)37(45)41-28-16-10-17-29(23-28)51-35(24-11-5-3-6-12-24)38(46)42-31-22-27(39(47)48)19-20-30(31)40/h3-23,35H,1-2H3,(H,41,45)(H,42,46)(H,43,44)(H,47,48)/b32-21+.

What are the key properties of 3-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid?

3-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid has a molecular weight of 722.22 g/mol, XLogP of 7.94, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 19307594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).