diethyl 9'-ethoxy-5',5'-dimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate

C32H33NO6S3 — CID 3886785

IUPACdiethyl 9'-ethoxy-5',5'-dimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate
SMILESCCOC(=O)C1=CC2(SC=C(C(=O)OCC)S2)C2=C(S1)C(C)(C)N(C(=O)Cc1ccccc1)c1ccc(OCC)cc12
InChIInChI=1S/C32H33NO6S3/c1-6-37-21-14-15-23-22(17-21)27-28(31(4,5)33(23)26(34)16-20-12-10-9-11-13-20)41-24(29(35)38-7-2)18-32(27)40-19-25(42-32)30(36)39-8-3/h9-15,17-19H,6-8,16H2,1-5H3
InChIKeyAXLNLMHUZYHOEI-UHFFFAOYSA-N
MW623.82 g/mol
LogP6.94
Rot. Bonds8

About diethyl 9'-ethoxy-5',5'-dimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate

diethyl 9'-ethoxy-5',5'-dimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate (PubChem CID 3886785) has the molecular formula C32H33NO6S3 and a molecular weight of 623.82 g/mol. Its IUPAC name is diethyl 9'-ethoxy-5',5'-dimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate.

Molecular Properties

Compound Namediethyl 9'-ethoxy-5',5'-dimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate
PubChem CID3886785
Molecular FormulaC32H33NO6S3
Molecular Weight623.82 g/mol
Exact Mass623.15
IUPAC Namediethyl 9'-ethoxy-5',5'-dimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate
SMILESCCOC(=O)C1=CC2(SC=C(C(=O)OCC)S2)C2=C(S1)C(C)(C)N(C(=O)Cc1ccccc1)c1ccc(OCC)cc12
InChIInChI=1S/C32H33NO6S3/c1-6-37-21-14-15-23-22(17-21)27-28(31(4,5)33(23)26(34)16-20-12-10-9-11-13-20)41-24(29(35)38-7-2)18-32(27)40-19-25(42-32)30(36)39-8-3/h9-15,17-19H,6-8,16H2,1-5H3
InChIKeyAXLNLMHUZYHOEI-UHFFFAOYSA-N
XLogP6.94
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.82
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze diethyl 9'-ethoxy-5',5'-dimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate with MolForge

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Related Compounds

tetraethyl 5',5',8'-trimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
CID 3899395
diethyl 2-[2,2,6-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 3897266
ethyl (2E)-2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate
CID 6152770
ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate
CID 997413
diethyl 2-(6-ethoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 2862624
dimethyl 2-[6-methoxy-2,2-dimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2871253
tetraethyl 6'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-8'-ethoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
CID 3117908
tetramethyl 9'-ethoxy-5',5'-dimethyl-6'-[(2R)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
CID 99668987
dimethyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 3114375
tetraethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
CID 3117922
6-ethoxy-2,2,4-trimethylquinoline-1-carbonyl chloride
CID 20558605
tetramethyl 6'-[2-(4-ethylphenoxy)acetyl]-9'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
CID 3464276

Frequently Asked Questions

What is the IUPAC name of diethyl 9'-ethoxy-5',5'-dimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate?
The IUPAC name of diethyl 9'-ethoxy-5',5'-dimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate (CID 3886785) is diethyl 9'-ethoxy-5',5'-dimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate.
What is the SMILES notation for diethyl 9'-ethoxy-5',5'-dimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate?
The canonical SMILES for diethyl 9'-ethoxy-5',5'-dimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-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)N(C(=O)Cc1ccccc1)c1ccc(OCC)cc12.
What is the InChIKey of diethyl 9'-ethoxy-5',5'-dimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate?
The InChIKey is AXLNLMHUZYHOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO6S3/c1-6-37-21-14-15-23-22(17-21)27-28(31(4,5)33(23)26(34)16-20-12-10-9-11-13-20)41-24(29(35)38-7-2)18-32(27)40-19-25(42-32)30(36)39-8-3/h9-15,17-19H,6-8,16H2,1-5H3.
What are the key properties of diethyl 9'-ethoxy-5',5'-dimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate?
diethyl 9'-ethoxy-5',5'-dimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate has a molecular weight of 623.82 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 9'-ethoxy-5',5'-dimethyl-6'-(2-phenylacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-3',4-dicarboxylate is sourced from PubChem (CID 3886785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).