4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-oxo-4H-thieno[3,2-b]pyridin-3-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one

C31H30F3N5O3S2 — CID 166145921

About 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-oxo-4H-thieno[3,2-b]pyridin-3-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one

4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-oxo-4H-thieno[3,2-b]pyridin-3-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one (PubChem CID 166145921) has the molecular formula C31H30F3N5O3S2 and a molecular weight of 641.74 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-oxo-4H-thieno[3,2-b]pyridin-3-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one.

Molecular Properties

• Compound Name: 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-oxo-4H-thieno[3,2-b]pyridin-3-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one
• PubChem CID: 166145921
• Molecular Formula: C31H30F3N5O3S2
• Molecular Weight: 641.74 g/mol
• Exact Mass: 641.17
• IUPAC Name: 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-oxo-4H-thieno[3,2-b]pyridin-3-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5csc6ccc(=O)[nH]c56)c(C(F)(F)F)cc24)SCC2(CCC2)C3)C[C@@H]1C
• InChI: InChI=1S/C31H30F3N5O3S2/c1-4-23(41)39-16(2)11-37(12-17(39)3)28-18-10-20(31(32,33)34)24(19-13-43-21-6-7-22(40)35-25(19)21)27-26(18)38(29(42)36-28)14-30(15-44-27)8-5-9-30/h4,6-7,10,13,16-17H,1,5,8-9,11-12,14-15H2,2-3H3,(H,35,40)/t16-,17+
• InChIKey: QUEABLQYZAEPBH-CALCHBBNSA-N
• XLogP: 5.87
• TPSA: 91.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.74
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-oxo-4H-thieno[3,2-b]pyridin-3-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one?

The IUPAC name of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-oxo-4H-thieno[3,2-b]pyridin-3-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one (CID 166145921) is 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-oxo-4H-thieno[3,2-b]pyridin-3-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one.

What is the SMILES notation for 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-oxo-4H-thieno[3,2-b]pyridin-3-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one?

The canonical SMILES for 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-oxo-4H-thieno[3,2-b]pyridin-3-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5csc6ccc(=O)[nH]c56)c(C(F)(F)F)cc24)SCC2(CCC2)C3)C[C@@H]1C.

What is the InChIKey of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-oxo-4H-thieno[3,2-b]pyridin-3-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one?

The InChIKey is QUEABLQYZAEPBH-CALCHBBNSA-N. The full InChI is InChI=1S/C31H30F3N5O3S2/c1-4-23(41)39-16(2)11-37(12-17(39)3)28-18-10-20(31(32,33)34)24(19-13-43-21-6-7-22(40)35-25(19)21)27-26(18)38(29(42)36-28)14-30(15-44-27)8-5-9-30/h4,6-7,10,13,16-17H,1,5,8-9,11-12,14-15H2,2-3H3,(H,35,40)/t16-,17+.

What are the key properties of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-oxo-4H-thieno[3,2-b]pyridin-3-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one?

4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-oxo-4H-thieno[3,2-b]pyridin-3-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one has a molecular weight of 641.74 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(5-oxo-4H-thieno[3,2-b]pyridin-3-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-2-one is sourced from PubChem (CID 166145921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).