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

C32H28FNO9S3 — CID 2835223

IUPACtetramethyl 6'-(4-fluorobenzoyl)-5',5',9'-trimethylspiro[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(F)cc2)C1(C)C
InChIInChI=1S/C32H28FNO9S3/c1-15-8-13-19-18(14-15)20-25(31(2,3)34(19)26(35)16-9-11-17(33)12-10-16)44-22(28(37)41-5)21(27(36)40-4)32(20)45-23(29(38)42-6)24(46-32)30(39)43-7/h8-14H,1-7H3
InChIKeyUVPXRZWGSMAIGN-UHFFFAOYSA-N
MW685.77 g/mol
LogP5.37
Rot. Bonds5

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

tetramethyl 6'-(4-fluorobenzoyl)-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 2835223) has the molecular formula C32H28FNO9S3 and a molecular weight of 685.77 g/mol. Its IUPAC name is tetramethyl 6'-(4-fluorobenzoyl)-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 6'-(4-fluorobenzoyl)-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID2835223
Molecular FormulaC32H28FNO9S3
Molecular Weight685.77 g/mol
Exact Mass685.09
IUPAC Nametetramethyl 6'-(4-fluorobenzoyl)-5',5',9'-trimethylspiro[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(F)cc2)C1(C)C
InChIInChI=1S/C32H28FNO9S3/c1-15-8-13-19-18(14-15)20-25(31(2,3)34(19)26(35)16-9-11-17(33)12-10-16)44-22(28(37)41-5)21(27(36)40-4)32(20)45-23(29(38)42-6)24(46-32)30(39)43-7/h8-14H,1-7H3
InChIKeyUVPXRZWGSMAIGN-UHFFFAOYSA-N
XLogP5.37
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.77
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tetramethyl 6'-(4-fluorobenzoyl)-5',5',9'-trimethylspiro[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 6'-(4-fluorobenzoyl)-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The IUPAC name of tetramethyl 6'-(4-fluorobenzoyl)-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 2835223) is tetramethyl 6'-(4-fluorobenzoyl)-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.
What is the SMILES notation for tetramethyl 6'-(4-fluorobenzoyl)-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 6'-(4-fluorobenzoyl)-5',5',9'-trimethylspiro[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(F)cc2)C1(C)C.
What is the InChIKey of tetramethyl 6'-(4-fluorobenzoyl)-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is UVPXRZWGSMAIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FNO9S3/c1-15-8-13-19-18(14-15)20-25(31(2,3)34(19)26(35)16-9-11-17(33)12-10-16)44-22(28(37)41-5)21(27(36)40-4)32(20)45-23(29(38)42-6)24(46-32)30(39)43-7/h8-14H,1-7H3.
What are the key properties of tetramethyl 6'-(4-fluorobenzoyl)-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetramethyl 6'-(4-fluorobenzoyl)-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 685.77 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 6'-(4-fluorobenzoyl)-5',5',9'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 2835223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).