5-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid

C38H30ClN3O6S — CID 22186808

About 5-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid

5-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid (PubChem CID 22186808) has the molecular formula C38H30ClN3O6S and a molecular weight of 692.19 g/mol. Its IUPAC name is 5-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid.

Molecular Properties

• Compound Name: 5-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid
• PubChem CID: 22186808
• Molecular Formula: C38H30ClN3O6S
• Molecular Weight: 692.19 g/mol
• Exact Mass: 691.15
• IUPAC Name: 5-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid
• SMILES: COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c2ccccc2)cc1
• InChI: InChI=1S/C38H30ClN3O6S/c1-48-33-15-9-8-14-26(33)22-32(42-35(43)25-12-6-3-7-13-25)36(44)40-27-16-19-29(20-17-27)49-34(24-10-4-2-5-11-24)37(45)41-28-18-21-31(39)30(23-28)38(46)47/h2-23,34H,1H3,(H,40,44)(H,41,45)(H,42,43)(H,46,47)/b32-22-
• InChIKey: QASSCAZQFMRDGL-JDCMOKTRSA-N
• XLogP: 7.93
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.19
LogP ≤ 5	7.93
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-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid?

The IUPAC name of 5-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid (CID 22186808) is 5-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid.

What is the SMILES notation for 5-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid?

The canonical SMILES for 5-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid is COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c2ccccc2)cc1.

What is the InChIKey of 5-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid?

The InChIKey is QASSCAZQFMRDGL-JDCMOKTRSA-N. The full InChI is InChI=1S/C38H30ClN3O6S/c1-48-33-15-9-8-14-26(33)22-32(42-35(43)25-12-6-3-7-13-25)36(44)40-27-16-19-29(20-17-27)49-34(24-10-4-2-5-11-24)37(45)41-28-18-21-31(39)30(23-28)38(46)47/h2-23,34H,1H3,(H,40,44)(H,41,45)(H,42,43)(H,46,47)/b32-22-.

What are the key properties of 5-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid?

5-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid has a molecular weight of 692.19 g/mol, XLogP of 7.93, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 22186808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).