8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1',1'-dioxo-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

C27H26ClF3N4O4S3 — CID 166145742

About 8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1',1'-dioxo-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-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1',1'-dioxo-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 166145742) has the molecular formula C27H26ClF3N4O4S3 and a molecular weight of 659.18 g/mol. Its IUPAC name is 8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1',1'-dioxo-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-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1',1'-dioxo-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: 166145742
• Molecular Formula: C27H26ClF3N4O4S3
• Molecular Weight: 659.18 g/mol
• Exact Mass: 658.08
• IUPAC Name: 8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1',1'-dioxo-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)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCC2(C3)CS(=O)(=O)C2)C[C@@H]1C
• InChI: InChI=1S/C27H26ClF3N4O4S3/c1-4-20(36)35-14(2)7-33(8-15(35)3)24-17-6-18(27(29,30)31)21(19-5-16(28)9-40-19)23-22(17)34(25(37)32-24)10-26(11-41-23)12-42(38,39)13-26/h4-6,9,14-15H,1,7-8,10-13H2,2-3H3/t14-,15+
• InChIKey: JEQWUHYGAYAUGF-GASCZTMLSA-N
• XLogP: 4.93
• TPSA: 92.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.18
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
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 8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1',1'-dioxo-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-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1',1'-dioxo-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 166145742) is 8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1',1'-dioxo-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-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1',1'-dioxo-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-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1',1'-dioxo-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)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCC2(C3)CS(=O)(=O)C2)C[C@@H]1C.

What is the InChIKey of 8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1',1'-dioxo-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 JEQWUHYGAYAUGF-GASCZTMLSA-N. The full InChI is InChI=1S/C27H26ClF3N4O4S3/c1-4-20(36)35-14(2)7-33(8-15(35)3)24-17-6-18(27(29,30)31)21(19-5-16(28)9-40-19)23-22(17)34(25(37)32-24)10-26(11-41-23)12-42(38,39)13-26/h4-6,9,14-15H,1,7-8,10-13H2,2-3H3/t14-,15+.

What are the key properties of 8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1',1'-dioxo-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-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1',1'-dioxo-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 659.18 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1',1'-dioxo-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 166145742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).