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

C22H23NO4S3 — CID 2865977

IUPACdiethyl 5',5'-dimethylspiro[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)Nc1ccccc12
InChIInChI=1S/C22H23NO4S3/c1-5-26-19(24)15-11-22(28-12-16(30-22)20(25)27-6-2)17-13-9-7-8-10-14(13)23-21(3,4)18(17)29-15/h7-12,23H,5-6H2,1-4H3
InChIKeyJTMIWUFMGPXKIN-UHFFFAOYSA-N
MW461.63 g/mol
LogP5.38
Rot. Bonds4

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

diethyl 5',5'-dimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate (PubChem CID 2865977) has the molecular formula C22H23NO4S3 and a molecular weight of 461.63 g/mol. Its IUPAC name is diethyl 5',5'-dimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5',5'-dimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate
PubChem CID2865977
Molecular FormulaC22H23NO4S3
Molecular Weight461.63 g/mol
Exact Mass461.08
IUPAC Namediethyl 5',5'-dimethylspiro[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)Nc1ccccc12
InChIInChI=1S/C22H23NO4S3/c1-5-26-19(24)15-11-22(28-12-16(30-22)20(25)27-6-2)17-13-9-7-8-10-14(13)23-21(3,4)18(17)29-15/h7-12,23H,5-6H2,1-4H3
InChIKeyJTMIWUFMGPXKIN-UHFFFAOYSA-N
XLogP5.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze diethyl 5',5'-dimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 5',5'-dimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate?
The IUPAC name of diethyl 5',5'-dimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate (CID 2865977) is diethyl 5',5'-dimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate.
What is the SMILES notation for diethyl 5',5'-dimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate?
The canonical SMILES for diethyl 5',5'-dimethylspiro[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)Nc1ccccc12.
What is the InChIKey of diethyl 5',5'-dimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate?
The InChIKey is JTMIWUFMGPXKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S3/c1-5-26-19(24)15-11-22(28-12-16(30-22)20(25)27-6-2)17-13-9-7-8-10-14(13)23-21(3,4)18(17)29-15/h7-12,23H,5-6H2,1-4H3.
What are the key properties of diethyl 5',5'-dimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate?
diethyl 5',5'-dimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate has a molecular weight of 461.63 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5',5'-dimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate is sourced from PubChem (CID 2865977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).