8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-thietane]-2-one

C26H23F3N6O2S4 — CID 166145702

About 8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-thietane]-2-one

8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-thietane]-2-one (PubChem CID 166145702) has the molecular formula C26H23F3N6O2S4 and a molecular weight of 636.77 g/mol. Its IUPAC name is 8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-thietane]-2-one.

Molecular Properties

• Compound Name: 8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-thietane]-2-one
• PubChem CID: 166145702
• Molecular Formula: C26H23F3N6O2S4
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.07
• IUPAC Name: 8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-thietane]-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5scc6sc(N)nc56)c(C(F)(F)F)cc24)SCC2(CSC2)C3)CC1
• InChI: InChI=1S/C26H23F3N6O2S4/c1-2-16(36)33-3-5-34(6-4-33)22-13-7-14(26(27,28)29)17(20-18-15(8-39-20)41-23(30)31-18)21-19(13)35(24(37)32-22)9-25(12-40-21)10-38-11-25/h2,7-8H,1,3-6,9-12H2,(H2,30,31)
• InChIKey: FAWZCZHTHAJSMX-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 97.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-thietane]-2-one?

The IUPAC name of 8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-thietane]-2-one (CID 166145702) is 8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-thietane]-2-one.

What is the SMILES notation for 8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-thietane]-2-one?

The canonical SMILES for 8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-thietane]-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5scc6sc(N)nc56)c(C(F)(F)F)cc24)SCC2(CSC2)C3)CC1.

What is the InChIKey of 8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-thietane]-2-one?

The InChIKey is FAWZCZHTHAJSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2S4/c1-2-16(36)33-3-5-34(6-4-33)22-13-7-14(26(27,28)29)17(20-18-15(8-39-20)41-23(30)31-18)21-19(13)35(24(37)32-22)9-25(12-40-21)10-38-11-25/h2,7-8H,1,3-6,9-12H2,(H2,30,31).

What are the key properties of 8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-thietane]-2-one?

8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-thietane]-2-one has a molecular weight of 636.77 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-thietane]-2-one is sourced from PubChem (CID 166145702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).