ethyl 2-[4-[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]piperazin-1-yl]acetate

C27H30ClFN6O3S — CID 123336651

About ethyl 2-[4-[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]piperazin-1-yl]acetate

ethyl 2-[4-[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]piperazin-1-yl]acetate (PubChem CID 123336651) has the molecular formula C27H30ClFN6O3S and a molecular weight of 573.09 g/mol. Its IUPAC name is ethyl 2-[4-[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]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[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]piperazin-1-yl]acetate
• PubChem CID: 123336651
• Molecular Formula: C27H30ClFN6O3S
• Molecular Weight: 573.09 g/mol
• Exact Mass: 572.18
• IUPAC Name: ethyl 2-[4-[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]piperazin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCN(CC=CC(=O)N2CCc3c(sc4ncnc(Nc5ccc(F)c(Cl)c5)c34)C2)CC1
• InChI: InChI=1S/C27H30ClFN6O3S/c1-2-38-24(37)16-34-12-10-33(11-13-34)8-3-4-23(36)35-9-7-19-22(15-35)39-27-25(19)26(30-17-31-27)32-18-5-6-21(29)20(28)14-18/h3-6,14,17H,2,7-13,15-16H2,1H3,(H,30,31,32)
• InChIKey: HIPFFJVLGPDCGK-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.09
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[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]piperazin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[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]piperazin-1-yl]acetate (CID 123336651) is ethyl 2-[4-[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]piperazin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[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]piperazin-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-[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]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(CC=CC(=O)N2CCc3c(sc4ncnc(Nc5ccc(F)c(Cl)c5)c34)C2)CC1.

What is the InChIKey of ethyl 2-[4-[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]piperazin-1-yl]acetate?

The InChIKey is HIPFFJVLGPDCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O3S/c1-2-38-24(37)16-34-12-10-33(11-13-34)8-3-4-23(36)35-9-7-19-22(15-35)39-27-25(19)26(30-17-31-27)32-18-5-6-21(29)20(28)14-18/h3-6,14,17H,2,7-13,15-16H2,1H3,(H,30,31,32).

What are the key properties of ethyl 2-[4-[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]piperazin-1-yl]acetate?

ethyl 2-[4-[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]piperazin-1-yl]acetate has a molecular weight of 573.09 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[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]piperazin-1-yl]acetate is sourced from PubChem (CID 123336651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).