8-chloro-5-[4-(trifluoromethyl)-1-benzothiophen-2-yl]spiro[10,14-dioxa-3,4,6,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraene-12,1'-cyclopropane]

C19H12ClF3N4O2S — CID 89368172

About 8-chloro-5-[4-(trifluoromethyl)-1-benzothiophen-2-yl]spiro[10,14-dioxa-3,4,6,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraene-12,1'-cyclopropane]

8-chloro-5-[4-(trifluoromethyl)-1-benzothiophen-2-yl]spiro[10,14-dioxa-3,4,6,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraene-12,1'-cyclopropane] (PubChem CID 89368172) has the molecular formula C19H12ClF3N4O2S and a molecular weight of 452.85 g/mol. Its IUPAC name is 8-chloro-5-[4-(trifluoromethyl)-1-benzothiophen-2-yl]spiro[10,14-dioxa-3,4,6,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraene-12,1'-cyclopropane].

Molecular Properties

• Compound Name: 8-chloro-5-[4-(trifluoromethyl)-1-benzothiophen-2-yl]spiro[10,14-dioxa-3,4,6,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraene-12,1'-cyclopropane]
• PubChem CID: 89368172
• Molecular Formula: C19H12ClF3N4O2S
• Molecular Weight: 452.85 g/mol
• Exact Mass: 452.03
• IUPAC Name: 8-chloro-5-[4-(trifluoromethyl)-1-benzothiophen-2-yl]spiro[10,14-dioxa-3,4,6,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraene-12,1'-cyclopropane]
• SMILES: FC(F)(F)c1cccc2sc(-c3nnc4c5c(c(Cl)nn34)OCC3(CC3)CO5)cc12
• InChI: InChI=1S/C19H12ClF3N4O2S/c20-15-13-14(29-8-18(4-5-18)7-28-13)17-25-24-16(27(17)26-15)12-6-9-10(19(21,22)23)2-1-3-11(9)30-12/h1-3,6H,4-5,7-8H2
• InChIKey: XIHQWBVPCONDLN-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 61.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.85
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-[4-(trifluoromethyl)-1-benzothiophen-2-yl]spiro[10,14-dioxa-3,4,6,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraene-12,1'-cyclopropane]?

The IUPAC name of 8-chloro-5-[4-(trifluoromethyl)-1-benzothiophen-2-yl]spiro[10,14-dioxa-3,4,6,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraene-12,1'-cyclopropane] (CID 89368172) is 8-chloro-5-[4-(trifluoromethyl)-1-benzothiophen-2-yl]spiro[10,14-dioxa-3,4,6,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraene-12,1'-cyclopropane].

What is the SMILES notation for 8-chloro-5-[4-(trifluoromethyl)-1-benzothiophen-2-yl]spiro[10,14-dioxa-3,4,6,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraene-12,1'-cyclopropane]?

The canonical SMILES for 8-chloro-5-[4-(trifluoromethyl)-1-benzothiophen-2-yl]spiro[10,14-dioxa-3,4,6,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraene-12,1'-cyclopropane] is FC(F)(F)c1cccc2sc(-c3nnc4c5c(c(Cl)nn34)OCC3(CC3)CO5)cc12.

What is the InChIKey of 8-chloro-5-[4-(trifluoromethyl)-1-benzothiophen-2-yl]spiro[10,14-dioxa-3,4,6,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraene-12,1'-cyclopropane]?

The InChIKey is XIHQWBVPCONDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4O2S/c20-15-13-14(29-8-18(4-5-18)7-28-13)17-25-24-16(27(17)26-15)12-6-9-10(19(21,22)23)2-1-3-11(9)30-12/h1-3,6H,4-5,7-8H2.

What are the key properties of 8-chloro-5-[4-(trifluoromethyl)-1-benzothiophen-2-yl]spiro[10,14-dioxa-3,4,6,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraene-12,1'-cyclopropane]?

8-chloro-5-[4-(trifluoromethyl)-1-benzothiophen-2-yl]spiro[10,14-dioxa-3,4,6,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraene-12,1'-cyclopropane] has a molecular weight of 452.85 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-5-[4-(trifluoromethyl)-1-benzothiophen-2-yl]spiro[10,14-dioxa-3,4,6,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraene-12,1'-cyclopropane] is sourced from PubChem (CID 89368172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).