8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrazolo[5,4-b]pyridin-1-ium-1-ylidenemethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C32H28ClF3N7O2S2+ — CID 166145755

About 8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrazolo[5,4-b]pyridin-1-ium-1-ylidenemethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrazolo[5,4-b]pyridin-1-ium-1-ylidenemethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 166145755) has the molecular formula C32H28ClF3N7O2S2+ and a molecular weight of 699.20 g/mol. Its IUPAC name is 8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrazolo[5,4-b]pyridin-1-ium-1-ylidenemethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

• Compound Name: 8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrazolo[5,4-b]pyridin-1-ium-1-ylidenemethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 166145755
• Molecular Formula: C32H28ClF3N7O2S2+
• Molecular Weight: 699.20 g/mol
• Exact Mass: 698.14
• IUPAC Name: 8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrazolo[5,4-b]pyridin-1-ium-1-ylidenemethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCC(/C=[N+]2\N=Cc4cccnc42)C3)C[C@@H]1C
• InChI: InChI=1S/C32H28ClF3N7O2S2/c1-4-25(44)43-17(2)11-40(12-18(43)3)30-22-9-23(32(34,35)36)26(24-8-21(33)16-46-24)28-27(22)41(31(45)39-30)13-19(15-47-28)14-42-29-20(10-38-42)6-5-7-37-29/h4-10,14,16-19H,1,11-13,15H2,2-3H3/q+1/b42-14-/t17-,18+,19?
• InChIKey: RNRUPTKDBIUOHP-JHUCANAKSA-N
• XLogP: 6.29
• TPSA: 86.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.20
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_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]-12-[(Z)-pyrazolo[5,4-b]pyridin-1-ium-1-ylidenemethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The IUPAC name of 8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrazolo[5,4-b]pyridin-1-ium-1-ylidenemethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 166145755) is 8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrazolo[5,4-b]pyridin-1-ium-1-ylidenemethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-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]-12-[(Z)-pyrazolo[5,4-b]pyridin-1-ium-1-ylidenemethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The canonical SMILES for 8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrazolo[5,4-b]pyridin-1-ium-1-ylidenemethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCC(/C=[N+]2\N=Cc4cccnc42)C3)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]-12-[(Z)-pyrazolo[5,4-b]pyridin-1-ium-1-ylidenemethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The InChIKey is RNRUPTKDBIUOHP-JHUCANAKSA-N. The full InChI is InChI=1S/C32H28ClF3N7O2S2/c1-4-25(44)43-17(2)11-40(12-18(43)3)30-22-9-23(32(34,35)36)26(24-8-21(33)16-46-24)28-27(22)41(31(45)39-30)13-19(15-47-28)14-42-29-20(10-38-42)6-5-7-37-29/h4-10,14,16-19H,1,11-13,15H2,2-3H3/q+1/b42-14-/t17-,18+,19?.

What are the key properties of 8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrazolo[5,4-b]pyridin-1-ium-1-ylidenemethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

8-(4-chlorothiophen-2-yl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(Z)-pyrazolo[5,4-b]pyridin-1-ium-1-ylidenemethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 699.20 g/mol, XLogP of 6.29, 4 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]-12-[(Z)-pyrazolo[5,4-b]pyridin-1-ium-1-ylidenemethyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 166145755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).