methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate

C38H29Cl2N3O5S — CID 21385153

About methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate

methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (PubChem CID 21385153) has the molecular formula C38H29Cl2N3O5S and a molecular weight of 710.64 g/mol. Its IUPAC name is methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
• PubChem CID: 21385153
• Molecular Formula: C38H29Cl2N3O5S
• Molecular Weight: 710.64 g/mol
• Exact Mass: 709.12
• IUPAC Name: methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C38H29Cl2N3O5S/c1-48-38(47)30-14-8-9-15-32(30)42-37(46)34(24-10-4-2-5-11-24)49-29-20-18-28(19-21-29)41-36(45)33(22-26-16-17-27(39)23-31(26)40)43-35(44)25-12-6-3-7-13-25/h2-23,34H,1H3,(H,41,45)(H,42,46)(H,43,44)/b33-22-
• InChIKey: FNWHSOKVLHFHIW-NVMPUMLXSA-N
• XLogP: 8.66
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.64
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	3
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 methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

The IUPAC name of methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (CID 21385153) is methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

The canonical SMILES for methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)cc1)c1ccccc1.

What is the InChIKey of methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

The InChIKey is FNWHSOKVLHFHIW-NVMPUMLXSA-N. The full InChI is InChI=1S/C38H29Cl2N3O5S/c1-48-38(47)30-14-8-9-15-32(30)42-37(46)34(24-10-4-2-5-11-24)49-29-20-18-28(19-21-29)41-36(45)33(22-26-16-17-27(39)23-31(26)40)43-35(44)25-12-6-3-7-13-25/h2-23,34H,1H3,(H,41,45)(H,42,46)(H,43,44)/b33-22-.

What are the key properties of methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?

methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate has a molecular weight of 710.64 g/mol, XLogP of 8.66, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is sourced from PubChem (CID 21385153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).