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

C28H29NO9S3 — CID 3125483

IUPACtetramethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCCCC(=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/C28H29NO9S3/c1-8-11-16(30)29-15-13-10-9-12-14(15)17-22(27(29,2)3)39-19(24(32)36-5)18(23(31)35-4)28(17)40-20(25(33)37-6)21(41-28)26(34)38-7/h9-10,12-13H,8,11H2,1-7H3
InChIKeyOWLPETAGOSQRPC-UHFFFAOYSA-N
MW619.74 g/mol
LogP4.40
Rot. Bonds6

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

tetramethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 3125483) has the molecular formula C28H29NO9S3 and a molecular weight of 619.74 g/mol. Its IUPAC name is tetramethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID3125483
Molecular FormulaC28H29NO9S3
Molecular Weight619.74 g/mol
Exact Mass619.10
IUPAC Nametetramethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCCCC(=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/C28H29NO9S3/c1-8-11-16(30)29-15-13-10-9-12-14(15)17-22(27(29,2)3)39-19(24(32)36-5)18(23(31)35-4)28(17)40-20(25(33)37-6)21(41-28)26(34)38-7/h9-10,12-13H,8,11H2,1-7H3
InChIKeyOWLPETAGOSQRPC-UHFFFAOYSA-N
XLogP4.40
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.74
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tetramethyl 6'-butanoyl-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'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The IUPAC name of tetramethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 3125483) is tetramethyl 6'-butanoyl-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'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is CCCC(=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'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is OWLPETAGOSQRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO9S3/c1-8-11-16(30)29-15-13-10-9-12-14(15)17-22(27(29,2)3)39-19(24(32)36-5)18(23(31)35-4)28(17)40-20(25(33)37-6)21(41-28)26(34)38-7/h9-10,12-13H,8,11H2,1-7H3.
What are the key properties of tetramethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetramethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 619.74 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 6'-butanoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 3125483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).