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

C33H28F3NO9S3 — CID 3890855

IUPACtetramethyl 5',5',9'-trimethyl-6'-[4-(trifluoromethyl)benzoyl]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)ccc2N(C(=O)c2ccc(C(F)(F)F)cc2)C1(C)C
InChIInChI=1S/C33H28F3NO9S3/c1-15-8-13-19-18(14-15)20-25(31(2,3)37(19)26(38)16-9-11-17(12-10-16)33(34,35)36)47-22(28(40)44-5)21(27(39)43-4)32(20)48-23(29(41)45-6)24(49-32)30(42)46-7/h8-14H,1-7H3
InChIKeyFWBUNLRNYWBATL-UHFFFAOYSA-N
MW735.78 g/mol
LogP6.24
Rot. Bonds5

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

tetramethyl 5',5',9'-trimethyl-6'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 3890855) has the molecular formula C33H28F3NO9S3 and a molecular weight of 735.78 g/mol. Its IUPAC name is tetramethyl 5',5',9'-trimethyl-6'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 5',5',9'-trimethyl-6'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID3890855
Molecular FormulaC33H28F3NO9S3
Molecular Weight735.78 g/mol
Exact Mass735.09
IUPAC Nametetramethyl 5',5',9'-trimethyl-6'-[4-(trifluoromethyl)benzoyl]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)ccc2N(C(=O)c2ccc(C(F)(F)F)cc2)C1(C)C
InChIInChI=1S/C33H28F3NO9S3/c1-15-8-13-19-18(14-15)20-25(31(2,3)37(19)26(38)16-9-11-17(12-10-16)33(34,35)36)47-22(28(40)44-5)21(27(39)43-4)32(20)48-23(29(41)45-6)24(49-32)30(42)46-7/h8-14H,1-7H3
InChIKeyFWBUNLRNYWBATL-UHFFFAOYSA-N
XLogP6.24
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.78
LogP ≤ 56.24
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',9'-trimethyl-6'-[4-(trifluoromethyl)benzoyl]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',9'-trimethyl-6'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The IUPAC name of tetramethyl 5',5',9'-trimethyl-6'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 3890855) is tetramethyl 5',5',9'-trimethyl-6'-[4-(trifluoromethyl)benzoyl]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',9'-trimethyl-6'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 5',5',9'-trimethyl-6'-[4-(trifluoromethyl)benzoyl]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)ccc2N(C(=O)c2ccc(C(F)(F)F)cc2)C1(C)C.
What is the InChIKey of tetramethyl 5',5',9'-trimethyl-6'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is FWBUNLRNYWBATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3NO9S3/c1-15-8-13-19-18(14-15)20-25(31(2,3)37(19)26(38)16-9-11-17(12-10-16)33(34,35)36)47-22(28(40)44-5)21(27(39)43-4)32(20)48-23(29(41)45-6)24(49-32)30(42)46-7/h8-14H,1-7H3.
What are the key properties of tetramethyl 5',5',9'-trimethyl-6'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetramethyl 5',5',9'-trimethyl-6'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 735.78 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 5',5',9'-trimethyl-6'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 3890855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).