tetramethyl 5',5',7',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

C26H27NO8S3 — CID 3117945

IUPACtetramethyl 5',5',7',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-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=C2c2cc(C)cc(C)c2NC1(C)C
InChIInChI=1S/C26H27NO8S3/c1-11-9-12(2)16-13(10-11)14-20(25(3,4)27-16)36-17(22(29)33-6)15(21(28)32-5)26(14)37-18(23(30)34-7)19(38-26)24(31)35-8/h9-10,27H,1-8H3
InChIKeyAJZPQEJUQVWTMK-UHFFFAOYSA-N
MW577.70 g/mol
LogP4.30
Rot. Bonds4

About tetramethyl 5',5',7',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

tetramethyl 5',5',7',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 3117945) has the molecular formula C26H27NO8S3 and a molecular weight of 577.70 g/mol. Its IUPAC name is tetramethyl 5',5',7',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 5',5',7',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID3117945
Molecular FormulaC26H27NO8S3
Molecular Weight577.70 g/mol
Exact Mass577.09
IUPAC Nametetramethyl 5',5',7',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-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=C2c2cc(C)cc(C)c2NC1(C)C
InChIInChI=1S/C26H27NO8S3/c1-11-9-12(2)16-13(10-11)14-20(25(3,4)27-16)36-17(22(29)33-6)15(21(28)32-5)26(14)37-18(23(30)34-7)19(38-26)24(31)35-8/h9-10,27H,1-8H3
InChIKeyAJZPQEJUQVWTMK-UHFFFAOYSA-N
XLogP4.30
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 54.30
H-Bond Donors ≤ 51
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 5',5',7',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The IUPAC name of tetramethyl 5',5',7',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 3117945) is tetramethyl 5',5',7',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.
What is the SMILES notation for tetramethyl 5',5',7',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 5',5',7',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-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=C2c2cc(C)cc(C)c2NC1(C)C.
What is the InChIKey of tetramethyl 5',5',7',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is AJZPQEJUQVWTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO8S3/c1-11-9-12(2)16-13(10-11)14-20(25(3,4)27-16)36-17(22(29)33-6)15(21(28)32-5)26(14)37-18(23(30)34-7)19(38-26)24(31)35-8/h9-10,27H,1-8H3.
What are the key properties of tetramethyl 5',5',7',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetramethyl 5',5',7',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 577.70 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 5',5',7',9'-tetramethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 3117945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).