tetramethyl 5',5',8'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

C25H25NO8S3 — CID 3095067

IUPACtetramethyl 5',5',8'-trimethylspiro[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=C2c2ccc(C)cc2NC1(C)C
InChIInChI=1S/C25H25NO8S3/c1-11-8-9-12-13(10-11)26-24(2,3)19-14(12)25(15(20(27)31-4)16(35-19)21(28)32-5)36-17(22(29)33-6)18(37-25)23(30)34-7/h8-10,26H,1-7H3
InChIKeyAZFOECVMEWUBPW-UHFFFAOYSA-N
MW563.68 g/mol
LogP3.99
Rot. Bonds4

About tetramethyl 5',5',8'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

tetramethyl 5',5',8'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 3095067) has the molecular formula C25H25NO8S3 and a molecular weight of 563.68 g/mol. Its IUPAC name is tetramethyl 5',5',8'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 5',5',8'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID3095067
Molecular FormulaC25H25NO8S3
Molecular Weight563.68 g/mol
Exact Mass563.07
IUPAC Nametetramethyl 5',5',8'-trimethylspiro[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=C2c2ccc(C)cc2NC1(C)C
InChIInChI=1S/C25H25NO8S3/c1-11-8-9-12-13(10-11)26-24(2,3)19-14(12)25(15(20(27)31-4)16(35-19)21(28)32-5)36-17(22(29)33-6)18(37-25)23(30)34-7/h8-10,26H,1-7H3
InChIKeyAZFOECVMEWUBPW-UHFFFAOYSA-N
XLogP3.99
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.68
LogP ≤ 53.99
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',8'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The IUPAC name of tetramethyl 5',5',8'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 3095067) is tetramethyl 5',5',8'-trimethylspiro[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',8'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 5',5',8'-trimethylspiro[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=C2c2ccc(C)cc2NC1(C)C.
What is the InChIKey of tetramethyl 5',5',8'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is AZFOECVMEWUBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO8S3/c1-11-8-9-12-13(10-11)26-24(2,3)19-14(12)25(15(20(27)31-4)16(35-19)21(28)32-5)36-17(22(29)33-6)18(37-25)23(30)34-7/h8-10,26H,1-7H3.
What are the key properties of tetramethyl 5',5',8'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetramethyl 5',5',8'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 563.68 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 5',5',8'-trimethylspiro[1,3-dithiole-2,1'-6H-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 3095067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).