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

C23H25NO4S3 — CID 2865727

IUPACdiethyl 5',5',9'-trimethylspiro[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)Nc1ccc(C)cc12
InChIInChI=1S/C23H25NO4S3/c1-6-27-20(25)16-11-23(29-12-17(31-23)21(26)28-7-2)18-14-10-13(3)8-9-15(14)24-22(4,5)19(18)30-16/h8-12,24H,6-7H2,1-5H3
InChIKeyFSIQDCLVHQRPMX-UHFFFAOYSA-N
MW475.66 g/mol
LogP5.68
Rot. Bonds4

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

diethyl 5',5',9'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate (PubChem CID 2865727) has the molecular formula C23H25NO4S3 and a molecular weight of 475.66 g/mol. Its IUPAC name is diethyl 5',5',9'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5',5',9'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate
PubChem CID2865727
Molecular FormulaC23H25NO4S3
Molecular Weight475.66 g/mol
Exact Mass475.09
IUPAC Namediethyl 5',5',9'-trimethylspiro[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)Nc1ccc(C)cc12
InChIInChI=1S/C23H25NO4S3/c1-6-27-20(25)16-11-23(29-12-17(31-23)21(26)28-7-2)18-14-10-13(3)8-9-15(14)24-22(4,5)19(18)30-16/h8-12,24H,6-7H2,1-5H3
InChIKeyFSIQDCLVHQRPMX-UHFFFAOYSA-N
XLogP5.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 5',5',9'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate?
The IUPAC name of diethyl 5',5',9'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate (CID 2865727) is diethyl 5',5',9'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate.
What is the SMILES notation for diethyl 5',5',9'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate?
The canonical SMILES for diethyl 5',5',9'-trimethylspiro[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)Nc1ccc(C)cc12.
What is the InChIKey of diethyl 5',5',9'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate?
The InChIKey is FSIQDCLVHQRPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S3/c1-6-27-20(25)16-11-23(29-12-17(31-23)21(26)28-7-2)18-14-10-13(3)8-9-15(14)24-22(4,5)19(18)30-16/h8-12,24H,6-7H2,1-5H3.
What are the key properties of diethyl 5',5',9'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate?
diethyl 5',5',9'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate has a molecular weight of 475.66 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5',5',9'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate is sourced from PubChem (CID 2865727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).