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

C26H25NO9S3 — CID 2835228

IUPACtetramethyl 6'-acetyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccccc2N(C(C)=O)C1(C)C
InChIInChI=1S/C26H25NO9S3/c1-12(28)27-14-11-9-8-10-13(14)15-20(25(27,2)3)37-17(22(30)34-5)16(21(29)33-4)26(15)38-18(23(31)35-6)19(39-26)24(32)36-7/h8-11H,1-7H3
InChIKeyWJBBSOOWJVIZJH-UHFFFAOYSA-N
MW591.69 g/mol
LogP3.62
Rot. Bonds4

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

tetramethyl 6'-acetyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 2835228) has the molecular formula C26H25NO9S3 and a molecular weight of 591.69 g/mol. Its IUPAC name is tetramethyl 6'-acetyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 6'-acetyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID2835228
Molecular FormulaC26H25NO9S3
Molecular Weight591.69 g/mol
Exact Mass591.07
IUPAC Nametetramethyl 6'-acetyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccccc2N(C(C)=O)C1(C)C
InChIInChI=1S/C26H25NO9S3/c1-12(28)27-14-11-9-8-10-13(14)15-20(25(27,2)3)37-17(22(30)34-5)16(21(29)33-4)26(15)38-18(23(31)35-6)19(39-26)24(32)36-7/h8-11H,1-7H3
InChIKeyWJBBSOOWJVIZJH-UHFFFAOYSA-N
XLogP3.62
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 53.62
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 tetramethyl 6'-acetyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The IUPAC name of tetramethyl 6'-acetyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 2835228) is tetramethyl 6'-acetyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.
What is the SMILES notation for tetramethyl 6'-acetyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 6'-acetyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccccc2N(C(C)=O)C1(C)C.
What is the InChIKey of tetramethyl 6'-acetyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is WJBBSOOWJVIZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO9S3/c1-12(28)27-14-11-9-8-10-13(14)15-20(25(27,2)3)37-17(22(30)34-5)16(21(29)33-4)26(15)38-18(23(31)35-6)19(39-26)24(32)36-7/h8-11H,1-7H3.
What are the key properties of tetramethyl 6'-acetyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetramethyl 6'-acetyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 591.69 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 6'-acetyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 2835228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).