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

C24H27NO4S3 — CID 3723771

IUPACdiethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',4-dicarboxylate
SMILESCCOC(=O)C1=CSC2(S1)C(C(=O)OCC)=CSC1=C2c2ccccc2N(CC)C1(C)C
InChIInChI=1S/C24H27NO4S3/c1-6-25-17-12-10-9-11-15(17)19-20(23(25,4)5)30-13-16(21(26)28-7-2)24(19)31-14-18(32-24)22(27)29-8-3/h9-14H,6-8H2,1-5H3
InChIKeyHSVLUVATDPNHTB-UHFFFAOYSA-N
MW489.68 g/mol
LogP5.79
Rot. Bonds5

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

diethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',4-dicarboxylate (PubChem CID 3723771) has the molecular formula C24H27NO4S3 and a molecular weight of 489.68 g/mol. Its IUPAC name is diethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',4-dicarboxylate.

Molecular Properties

Compound Namediethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',4-dicarboxylate
PubChem CID3723771
Molecular FormulaC24H27NO4S3
Molecular Weight489.68 g/mol
Exact Mass489.11
IUPAC Namediethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',4-dicarboxylate
SMILESCCOC(=O)C1=CSC2(S1)C(C(=O)OCC)=CSC1=C2c2ccccc2N(CC)C1(C)C
InChIInChI=1S/C24H27NO4S3/c1-6-25-17-12-10-9-11-15(17)19-20(23(25,4)5)30-13-16(21(26)28-7-2)24(19)31-14-18(32-24)22(27)29-8-3/h9-14H,6-8H2,1-5H3
InChIKeyHSVLUVATDPNHTB-UHFFFAOYSA-N
XLogP5.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.68
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',4-dicarboxylate?
The IUPAC name of diethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',4-dicarboxylate (CID 3723771) is diethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',4-dicarboxylate.
What is the SMILES notation for diethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',4-dicarboxylate?
The canonical SMILES for diethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',4-dicarboxylate is CCOC(=O)C1=CSC2(S1)C(C(=O)OCC)=CSC1=C2c2ccccc2N(CC)C1(C)C.
What is the InChIKey of diethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',4-dicarboxylate?
The InChIKey is HSVLUVATDPNHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S3/c1-6-25-17-12-10-9-11-15(17)19-20(23(25,4)5)30-13-16(21(26)28-7-2)24(19)31-14-18(32-24)22(27)29-8-3/h9-14H,6-8H2,1-5H3.
What are the key properties of diethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',4-dicarboxylate?
diethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',4-dicarboxylate has a molecular weight of 489.68 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',4-dicarboxylate is sourced from PubChem (CID 3723771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).