ethyl 4-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate

C28H25N3O7S — CID 22783843

About ethyl 4-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate

ethyl 4-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate (PubChem CID 22783843) has the molecular formula C28H25N3O7S and a molecular weight of 547.59 g/mol. Its IUPAC name is ethyl 4-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate
• PubChem CID: 22783843
• Molecular Formula: C28H25N3O7S
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.14
• IUPAC Name: ethyl 4-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate
• SMILES: CCOC(=O)CC(=O)CSc1ccc(NC(=O)/C(=C\c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C28H25N3O7S/c1-2-38-26(33)17-22(32)18-39-23-14-12-21(13-15-23)29-28(35)24(30-27(34)19-8-4-3-5-9-19)16-20-10-6-7-11-25(20)31(36)37/h3-16H,2,17-18H2,1H3,(H,29,35)(H,30,34)/b24-16+
• InChIKey: BDURIKVQRZWJOO-LFVJCYFKSA-N
• XLogP: 4.62
• TPSA: 144.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate?

The IUPAC name of ethyl 4-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate (CID 22783843) is ethyl 4-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate.

What is the SMILES notation for ethyl 4-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate?

The canonical SMILES for ethyl 4-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate is CCOC(=O)CC(=O)CSc1ccc(NC(=O)/C(=C\c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1.

What is the InChIKey of ethyl 4-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate?

The InChIKey is BDURIKVQRZWJOO-LFVJCYFKSA-N. The full InChI is InChI=1S/C28H25N3O7S/c1-2-38-26(33)17-22(32)18-39-23-14-12-21(13-15-23)29-28(35)24(30-27(34)19-8-4-3-5-9-19)16-20-10-6-7-11-25(20)31(36)37/h3-16H,2,17-18H2,1H3,(H,29,35)(H,30,34)/b24-16+.

What are the key properties of ethyl 4-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate?

ethyl 4-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate has a molecular weight of 547.59 g/mol, XLogP of 4.62, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate is sourced from PubChem (CID 22783843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).