tetramethyl 5',5',7',9'-tetramethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

C28H26F3NO9S3 — CID 3532665

IUPACtetramethyl 5',5',7',9'-tetramethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)cc(C)c2N(C(=O)C(F)(F)F)C1(C)C
InChIInChI=1S/C28H26F3NO9S3/c1-11-9-12(2)16-13(10-11)14-20(26(3,4)32(16)25(37)28(29,30)31)42-17(22(34)39-6)15(21(33)38-5)27(14)43-18(23(35)40-7)19(44-27)24(36)41-8/h9-10H,1-8H3
InChIKeyNDUDTTQAAGDVMO-UHFFFAOYSA-N
MW673.71 g/mol
LogP4.78
Rot. Bonds4

About tetramethyl 5',5',7',9'-tetramethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

tetramethyl 5',5',7',9'-tetramethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 3532665) has the molecular formula C28H26F3NO9S3 and a molecular weight of 673.71 g/mol. Its IUPAC name is tetramethyl 5',5',7',9'-tetramethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 5',5',7',9'-tetramethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID3532665
Molecular FormulaC28H26F3NO9S3
Molecular Weight673.71 g/mol
Exact Mass673.07
IUPAC Nametetramethyl 5',5',7',9'-tetramethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)cc(C)c2N(C(=O)C(F)(F)F)C1(C)C
InChIInChI=1S/C28H26F3NO9S3/c1-11-9-12(2)16-13(10-11)14-20(26(3,4)32(16)25(37)28(29,30)31)42-17(22(34)39-6)15(21(33)38-5)27(14)43-18(23(35)40-7)19(44-27)24(36)41-8/h9-10H,1-8H3
InChIKeyNDUDTTQAAGDVMO-UHFFFAOYSA-N
XLogP4.78
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.71
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tetramethyl 5',5',7',9'-tetramethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetramethyl 5',5',7',9'-tetramethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The IUPAC name of tetramethyl 5',5',7',9'-tetramethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 3532665) is tetramethyl 5',5',7',9'-tetramethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.
What is the SMILES notation for tetramethyl 5',5',7',9'-tetramethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 5',5',7',9'-tetramethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)cc(C)c2N(C(=O)C(F)(F)F)C1(C)C.
What is the InChIKey of tetramethyl 5',5',7',9'-tetramethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is NDUDTTQAAGDVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO9S3/c1-11-9-12(2)16-13(10-11)14-20(26(3,4)32(16)25(37)28(29,30)31)42-17(22(34)39-6)15(21(33)38-5)27(14)43-18(23(35)40-7)19(44-27)24(36)41-8/h9-10H,1-8H3.
What are the key properties of tetramethyl 5',5',7',9'-tetramethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetramethyl 5',5',7',9'-tetramethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 673.71 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 5',5',7',9'-tetramethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 3532665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).