tetraethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

C32H37NO9S3 — CID 3117922

IUPACtetraethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCCCC(=O)N1c2ccccc2C2=C(SC(C(=O)OCC)=C(C(=O)OCC)C23SC(C(=O)OCC)=C(C(=O)OCC)S3)C1(C)C
InChIInChI=1S/C32H37NO9S3/c1-8-15-20(34)33-19-17-14-13-16-18(19)21-26(31(33,6)7)43-23(28(36)40-10-3)22(27(35)39-9-2)32(21)44-24(29(37)41-11-4)25(45-32)30(38)42-12-5/h13-14,16-17H,8-12,15H2,1-7H3
InChIKeyIDMJSRSTEYQOTQ-UHFFFAOYSA-N
MW675.85 g/mol
LogP5.96
Rot. Bonds10

About tetraethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

tetraethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 3117922) has the molecular formula C32H37NO9S3 and a molecular weight of 675.85 g/mol. Its IUPAC name is tetraethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID3117922
Molecular FormulaC32H37NO9S3
Molecular Weight675.85 g/mol
Exact Mass675.16
IUPAC Nametetraethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCCCC(=O)N1c2ccccc2C2=C(SC(C(=O)OCC)=C(C(=O)OCC)C23SC(C(=O)OCC)=C(C(=O)OCC)S3)C1(C)C
InChIInChI=1S/C32H37NO9S3/c1-8-15-20(34)33-19-17-14-13-16-18(19)21-26(31(33,6)7)43-23(28(36)40-10-3)22(27(35)39-9-2)32(21)44-24(29(37)41-11-4)25(45-32)30(38)42-12-5/h13-14,16-17H,8-12,15H2,1-7H3
InChIKeyIDMJSRSTEYQOTQ-UHFFFAOYSA-N
XLogP5.96
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.85
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetraethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The IUPAC name of tetraethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 3117922) is tetraethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.
What is the SMILES notation for tetraethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The canonical SMILES for tetraethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is CCCC(=O)N1c2ccccc2C2=C(SC(C(=O)OCC)=C(C(=O)OCC)C23SC(C(=O)OCC)=C(C(=O)OCC)S3)C1(C)C.
What is the InChIKey of tetraethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is IDMJSRSTEYQOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO9S3/c1-8-15-20(34)33-19-17-14-13-16-18(19)21-26(31(33,6)7)43-23(28(36)40-10-3)22(27(35)39-9-2)32(21)44-24(29(37)41-11-4)25(45-32)30(38)42-12-5/h13-14,16-17H,8-12,15H2,1-7H3.
What are the key properties of tetraethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetraethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 675.85 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 3117922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).