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

C30H33NO9S3 — CID 4312693

IUPACtetramethyl 6'-(2-ethylbutanoyl)-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCCC(CC)C(=O)N1c2ccccc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C
InChIInChI=1S/C30H33NO9S3/c1-9-15(10-2)24(32)31-17-14-12-11-13-16(17)18-23(29(31,3)4)41-20(26(34)38-6)19(25(33)37-5)30(18)42-21(27(35)39-7)22(43-30)28(36)40-8/h11-15H,9-10H2,1-8H3
InChIKeyQCEINFOCKHQJLC-UHFFFAOYSA-N
MW647.79 g/mol
LogP5.04
Rot. Bonds7

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

tetramethyl 6'-(2-ethylbutanoyl)-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 4312693) has the molecular formula C30H33NO9S3 and a molecular weight of 647.79 g/mol. Its IUPAC name is tetramethyl 6'-(2-ethylbutanoyl)-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 6'-(2-ethylbutanoyl)-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID4312693
Molecular FormulaC30H33NO9S3
Molecular Weight647.79 g/mol
Exact Mass647.13
IUPAC Nametetramethyl 6'-(2-ethylbutanoyl)-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCCC(CC)C(=O)N1c2ccccc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C
InChIInChI=1S/C30H33NO9S3/c1-9-15(10-2)24(32)31-17-14-12-11-13-16(17)18-23(29(31,3)4)41-20(26(34)38-6)19(25(33)37-5)30(18)42-21(27(35)39-7)22(43-30)28(36)40-8/h11-15H,9-10H2,1-8H3
InChIKeyQCEINFOCKHQJLC-UHFFFAOYSA-N
XLogP5.04
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500647.79
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tetramethyl 6'-(2-ethylbutanoyl)-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tetramethyl 6'-(2-ethylbutanoyl)-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The IUPAC name of tetramethyl 6'-(2-ethylbutanoyl)-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 4312693) is tetramethyl 6'-(2-ethylbutanoyl)-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'-(2-ethylbutanoyl)-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 6'-(2-ethylbutanoyl)-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is CCC(CC)C(=O)N1c2ccccc2C2=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'-(2-ethylbutanoyl)-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is QCEINFOCKHQJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO9S3/c1-9-15(10-2)24(32)31-17-14-12-11-13-16(17)18-23(29(31,3)4)41-20(26(34)38-6)19(25(33)37-5)30(18)42-21(27(35)39-7)22(43-30)28(36)40-8/h11-15H,9-10H2,1-8H3.
What are the key properties of tetramethyl 6'-(2-ethylbutanoyl)-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetramethyl 6'-(2-ethylbutanoyl)-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 647.79 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 6'-(2-ethylbutanoyl)-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 4312693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).