ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate

C34H38N4O10S — CID 151891436

About ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate

ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate (PubChem CID 151891436) has the molecular formula C34H38N4O10S and a molecular weight of 694.76 g/mol. Its IUPAC name is ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate
• PubChem CID: 151891436
• Molecular Formula: C34H38N4O10S
• Molecular Weight: 694.76 g/mol
• Exact Mass: 694.23
• IUPAC Name: ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCCC(C(=O)OCC)C4)cc3[N+](=O)[O-])c([N+](=O)[O-])c2)C1
• InChI: InChI=1S/C34H38N4O10S/c1-3-47-33(41)25-7-5-17-35(21-25)31(39)15-11-23-9-13-29(27(19-23)37(43)44)49-30-14-10-24(20-28(30)38(45)46)12-16-32(40)36-18-6-8-26(22-36)34(42)48-4-2/h9-16,19-20,25-26H,3-8,17-18,21-22H2,1-2H3/b15-11+,16-12+
• InChIKey: SQUWGZSPLNENAK-JOBJLJCHSA-N
• XLogP: 5.28
• TPSA: 179.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.76
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate (CID 151891436) is ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCCC(C(=O)OCC)C4)cc3[N+](=O)[O-])c([N+](=O)[O-])c2)C1.

What is the InChIKey of ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate?

The InChIKey is SQUWGZSPLNENAK-JOBJLJCHSA-N. The full InChI is InChI=1S/C34H38N4O10S/c1-3-47-33(41)25-7-5-17-35(21-25)31(39)15-11-23-9-13-29(27(19-23)37(43)44)49-30-14-10-24(20-28(30)38(45)46)12-16-32(40)36-18-6-8-26(22-36)34(42)48-4-2/h9-16,19-20,25-26H,3-8,17-18,21-22H2,1-2H3/b15-11+,16-12+.

What are the key properties of ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate?

ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate has a molecular weight of 694.76 g/mol, XLogP of 5.28, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate is sourced from PubChem (CID 151891436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).