2-[[(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]-methylamino]-N,N-dimethylacetamide

C24H26ClFN6O2S — CID 58116900

About 2-[[(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]-methylamino]-N,N-dimethylacetamide

2-[[(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]-methylamino]-N,N-dimethylacetamide (PubChem CID 58116900) has the molecular formula C24H26ClFN6O2S and a molecular weight of 517.03 g/mol. Its IUPAC name is 2-[[(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]-methylamino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[(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]-methylamino]-N,N-dimethylacetamide
• PubChem CID: 58116900
• Molecular Formula: C24H26ClFN6O2S
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.15
• IUPAC Name: 2-[[(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]-methylamino]-N,N-dimethylacetamide
• SMILES: CN(C/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1)CC(=O)N(C)C
• InChI: InChI=1S/C24H26ClFN6O2S/c1-30(2)21(34)13-31(3)9-4-5-20(33)32-10-8-16-19(12-32)35-24-22(16)23(27-14-28-24)29-15-6-7-18(26)17(25)11-15/h4-7,11,14H,8-10,12-13H2,1-3H3,(H,27,28,29)/b5-4+
• InChIKey: GFSNKKZSPWRCHR-SNAWJCMRSA-N
• XLogP: 3.69
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	3.69
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 2-[[(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]-methylamino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[(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]-methylamino]-N,N-dimethylacetamide (CID 58116900) is 2-[[(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]-methylamino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[(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]-methylamino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[(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]-methylamino]-N,N-dimethylacetamide is CN(C/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1)CC(=O)N(C)C.

What is the InChIKey of 2-[[(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]-methylamino]-N,N-dimethylacetamide?

The InChIKey is GFSNKKZSPWRCHR-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H26ClFN6O2S/c1-30(2)21(34)13-31(3)9-4-5-20(33)32-10-8-16-19(12-32)35-24-22(16)23(27-14-28-24)29-15-6-7-18(26)17(25)11-15/h4-7,11,14H,8-10,12-13H2,1-3H3,(H,27,28,29)/b5-4+.

What are the key properties of 2-[[(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]-methylamino]-N,N-dimethylacetamide?

2-[[(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]-methylamino]-N,N-dimethylacetamide has a molecular weight of 517.03 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(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]-methylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 58116900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).