ethyl 1-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]piperidine-4-carboxylate

C27H29ClFN5O3S — CID 58116891

About ethyl 1-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]piperidine-4-carboxylate

ethyl 1-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]piperidine-4-carboxylate (PubChem CID 58116891) has the molecular formula C27H29ClFN5O3S and a molecular weight of 558.08 g/mol. Its IUPAC name is ethyl 1-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]piperidine-4-carboxylate
• PubChem CID: 58116891
• Molecular Formula: C27H29ClFN5O3S
• Molecular Weight: 558.08 g/mol
• Exact Mass: 557.17
• IUPAC Name: ethyl 1-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C/C=C/C(=O)N2CCc3c(sc4ncnc(Nc5ccc(F)c(Cl)c5)c34)C2)CC1
• InChI: InChI=1S/C27H29ClFN5O3S/c1-2-37-27(36)17-7-11-33(12-8-17)10-3-4-23(35)34-13-9-19-22(15-34)38-26-24(19)25(30-16-31-26)32-18-5-6-21(29)20(28)14-18/h3-6,14,16-17H,2,7-13,15H2,1H3,(H,30,31,32)/b4-3+
• InChIKey: BJDGBMIXJIBUKX-ONEGZZNKSA-N
• XLogP: 4.94
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.08
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]piperidine-4-carboxylate (CID 58116891) is ethyl 1-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C/C=C/C(=O)N2CCc3c(sc4ncnc(Nc5ccc(F)c(Cl)c5)c34)C2)CC1.

What is the InChIKey of ethyl 1-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]piperidine-4-carboxylate?

The InChIKey is BJDGBMIXJIBUKX-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H29ClFN5O3S/c1-2-37-27(36)17-7-11-33(12-8-17)10-3-4-23(35)34-13-9-19-22(15-34)38-26-24(19)25(30-16-31-26)32-18-5-6-21(29)20(28)14-18/h3-6,14,16-17H,2,7-13,15H2,1H3,(H,30,31,32)/b4-3+.

What are the key properties of ethyl 1-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]piperidine-4-carboxylate?

ethyl 1-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]piperidine-4-carboxylate has a molecular weight of 558.08 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]piperidine-4-carboxylate is sourced from PubChem (CID 58116891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).