tetramethyl 6'-[2-(4-fluorophenyl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

C33H30FNO9S3 — CID 3346948

IUPACtetramethyl 6'-[2-(4-fluorophenyl)acetyl]-5',5',8'-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=C2c2ccc(C)cc2N(C(=O)Cc2ccc(F)cc2)C1(C)C
InChIInChI=1S/C33H30FNO9S3/c1-16-8-13-19-20(14-16)35(21(36)15-17-9-11-18(34)12-10-17)32(2,3)27-22(19)33(23(28(37)41-4)24(45-27)29(38)42-5)46-25(30(39)43-6)26(47-33)31(40)44-7/h8-14H,15H2,1-7H3
InChIKeyWSOSGVGJZITFEO-UHFFFAOYSA-N
MW699.80 g/mol
LogP5.29
Rot. Bonds6

About tetramethyl 6'-[2-(4-fluorophenyl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

tetramethyl 6'-[2-(4-fluorophenyl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 3346948) has the molecular formula C33H30FNO9S3 and a molecular weight of 699.80 g/mol. Its IUPAC name is tetramethyl 6'-[2-(4-fluorophenyl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 6'-[2-(4-fluorophenyl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID3346948
Molecular FormulaC33H30FNO9S3
Molecular Weight699.80 g/mol
Exact Mass699.11
IUPAC Nametetramethyl 6'-[2-(4-fluorophenyl)acetyl]-5',5',8'-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=C2c2ccc(C)cc2N(C(=O)Cc2ccc(F)cc2)C1(C)C
InChIInChI=1S/C33H30FNO9S3/c1-16-8-13-19-20(14-16)35(21(36)15-17-9-11-18(34)12-10-17)32(2,3)27-22(19)33(23(28(37)41-4)24(45-27)29(38)42-5)46-25(30(39)43-6)26(47-33)31(40)44-7/h8-14H,15H2,1-7H3
InChIKeyWSOSGVGJZITFEO-UHFFFAOYSA-N
XLogP5.29
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.80
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tetramethyl 6'-[2-(4-fluorophenyl)acetyl]-5',5',8'-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'-[2-(4-fluorophenyl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The IUPAC name of tetramethyl 6'-[2-(4-fluorophenyl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 3346948) is tetramethyl 6'-[2-(4-fluorophenyl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.
What is the SMILES notation for tetramethyl 6'-[2-(4-fluorophenyl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 6'-[2-(4-fluorophenyl)acetyl]-5',5',8'-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=C2c2ccc(C)cc2N(C(=O)Cc2ccc(F)cc2)C1(C)C.
What is the InChIKey of tetramethyl 6'-[2-(4-fluorophenyl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is WSOSGVGJZITFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FNO9S3/c1-16-8-13-19-20(14-16)35(21(36)15-17-9-11-18(34)12-10-17)32(2,3)27-22(19)33(23(28(37)41-4)24(45-27)29(38)42-5)46-25(30(39)43-6)26(47-33)31(40)44-7/h8-14H,15H2,1-7H3.
What are the key properties of tetramethyl 6'-[2-(4-fluorophenyl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetramethyl 6'-[2-(4-fluorophenyl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 699.80 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 6'-[2-(4-fluorophenyl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 3346948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).