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

C26H27NO8S3 — CID 2840135

IUPACtetramethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCCN1c2ccccc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C
InChIInChI=1S/C26H27NO8S3/c1-8-27-14-12-10-9-11-13(14)15-20(25(27,2)3)36-17(22(29)33-5)16(21(28)32-4)26(15)37-18(23(30)34-6)19(38-26)24(31)35-7/h9-12H,8H2,1-7H3
InChIKeyLKZZRPNLRXWEBU-UHFFFAOYSA-N
MW577.70 g/mol
LogP4.10
Rot. Bonds5

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

tetramethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 2840135) has the molecular formula C26H27NO8S3 and a molecular weight of 577.70 g/mol. Its IUPAC name is tetramethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID2840135
Molecular FormulaC26H27NO8S3
Molecular Weight577.70 g/mol
Exact Mass577.09
IUPAC Nametetramethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCCN1c2ccccc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C
InChIInChI=1S/C26H27NO8S3/c1-8-27-14-12-10-9-11-13(14)15-20(25(27,2)3)36-17(22(29)33-5)16(21(28)32-4)26(15)37-18(23(30)34-6)19(38-26)24(31)35-7/h9-12H,8H2,1-7H3
InChIKeyLKZZRPNLRXWEBU-UHFFFAOYSA-N
XLogP4.10
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 54.10
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'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The IUPAC name of tetramethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 2840135) is tetramethyl 6'-ethyl-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'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is CCN1c2ccccc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C.
What is the InChIKey of tetramethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is LKZZRPNLRXWEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO8S3/c1-8-27-14-12-10-9-11-13(14)15-20(25(27,2)3)36-17(22(29)33-5)16(21(28)32-4)26(15)37-18(23(30)34-6)19(38-26)24(31)35-7/h9-12H,8H2,1-7H3.
What are the key properties of tetramethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetramethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 577.70 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 6'-ethyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 2840135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).