diethyl 5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate

C24H27NO4S3 — CID 2865805

IUPACdiethyl 5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate
SMILESCCOC(=O)C1=CC2(SC=C(C(=O)OCC)S2)C2=C(S1)C(C)(C)Nc1cc(C)c(C)cc12
InChIInChI=1S/C24H27NO4S3/c1-7-28-21(26)17-11-24(30-12-18(32-24)22(27)29-8-2)19-15-9-13(3)14(4)10-16(15)25-23(5,6)20(19)31-17/h9-12,25H,7-8H2,1-6H3
InChIKeyXRSCIIPLQYSXNX-UHFFFAOYSA-N
MW489.68 g/mol
LogP5.99
Rot. Bonds4

About diethyl 5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate

diethyl 5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate (PubChem CID 2865805) has the molecular formula C24H27NO4S3 and a molecular weight of 489.68 g/mol. Its IUPAC name is diethyl 5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate
PubChem CID2865805
Molecular FormulaC24H27NO4S3
Molecular Weight489.68 g/mol
Exact Mass489.11
IUPAC Namediethyl 5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate
SMILESCCOC(=O)C1=CC2(SC=C(C(=O)OCC)S2)C2=C(S1)C(C)(C)Nc1cc(C)c(C)cc12
InChIInChI=1S/C24H27NO4S3/c1-7-28-21(26)17-11-24(30-12-18(32-24)22(27)29-8-2)19-15-9-13(3)14(4)10-16(15)25-23(5,6)20(19)31-17/h9-12,25H,7-8H2,1-6H3
InChIKeyXRSCIIPLQYSXNX-UHFFFAOYSA-N
XLogP5.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.68
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate?
The IUPAC name of diethyl 5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate (CID 2865805) is diethyl 5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate.
What is the SMILES notation for diethyl 5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate?
The canonical SMILES for diethyl 5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate is CCOC(=O)C1=CC2(SC=C(C(=O)OCC)S2)C2=C(S1)C(C)(C)Nc1cc(C)c(C)cc12.
What is the InChIKey of diethyl 5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate?
The InChIKey is XRSCIIPLQYSXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S3/c1-7-28-21(26)17-11-24(30-12-18(32-24)22(27)29-8-2)19-15-9-13(3)14(4)10-16(15)25-23(5,6)20(19)31-17/h9-12,25H,7-8H2,1-6H3.
What are the key properties of diethyl 5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate?
diethyl 5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate has a molecular weight of 489.68 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5',5',8',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate is sourced from PubChem (CID 2865805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).