1-[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-thiomorpholin-4-ylbut-2-en-1-one

C23H23ClFN5OS2 — CID 66877709

About 1-[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-thiomorpholin-4-ylbut-2-en-1-one

1-[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-thiomorpholin-4-ylbut-2-en-1-one (PubChem CID 66877709) has the molecular formula C23H23ClFN5OS2 and a molecular weight of 504.06 g/mol. Its IUPAC name is 1-[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-thiomorpholin-4-ylbut-2-en-1-one.

Molecular Properties

• Compound Name: 1-[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-thiomorpholin-4-ylbut-2-en-1-one
• PubChem CID: 66877709
• Molecular Formula: C23H23ClFN5OS2
• Molecular Weight: 504.06 g/mol
• Exact Mass: 503.10
• IUPAC Name: 1-[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-thiomorpholin-4-ylbut-2-en-1-one
• SMILES: O=C(C=CCN1CCSCC1)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
• InChI: InChI=1S/C23H23ClFN5OS2/c24-17-12-15(3-4-18(17)25)28-22-21-16-5-7-30(13-19(16)33-23(21)27-14-26-22)20(31)2-1-6-29-8-10-32-11-9-29/h1-4,12,14H,5-11,13H2,(H,26,27,28)
• InChIKey: AWDVQNCEQUQOHK-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.06
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[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-thiomorpholin-4-ylbut-2-en-1-one?

The IUPAC name of 1-[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-thiomorpholin-4-ylbut-2-en-1-one (CID 66877709) is 1-[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-thiomorpholin-4-ylbut-2-en-1-one.

What is the SMILES notation for 1-[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-thiomorpholin-4-ylbut-2-en-1-one?

The canonical SMILES for 1-[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-thiomorpholin-4-ylbut-2-en-1-one is O=C(C=CCN1CCSCC1)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1.

What is the InChIKey of 1-[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-thiomorpholin-4-ylbut-2-en-1-one?

The InChIKey is AWDVQNCEQUQOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5OS2/c24-17-12-15(3-4-18(17)25)28-22-21-16-5-7-30(13-19(16)33-23(21)27-14-26-22)20(31)2-1-6-29-8-10-32-11-9-29/h1-4,12,14H,5-11,13H2,(H,26,27,28).

What are the key properties of 1-[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-thiomorpholin-4-ylbut-2-en-1-one?

1-[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-thiomorpholin-4-ylbut-2-en-1-one has a molecular weight of 504.06 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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-thiomorpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 66877709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).