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

C27H29NO8S3 — CID 3125481

IUPACtetramethyl 5',5'-dimethyl-6'-propylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCCCN1c2ccccc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C
InChIInChI=1S/C27H29NO8S3/c1-8-13-28-15-12-10-9-11-14(15)16-21(26(28,2)3)37-18(23(30)34-5)17(22(29)33-4)27(16)38-19(24(31)35-6)20(39-27)25(32)36-7/h9-12H,8,13H2,1-7H3
InChIKeyWJCDCQNTGGZZGM-UHFFFAOYSA-N
MW591.73 g/mol
LogP4.49
Rot. Bonds6

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

tetramethyl 5',5'-dimethyl-6'-propylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 3125481) has the molecular formula C27H29NO8S3 and a molecular weight of 591.73 g/mol. Its IUPAC name is tetramethyl 5',5'-dimethyl-6'-propylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 5',5'-dimethyl-6'-propylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID3125481
Molecular FormulaC27H29NO8S3
Molecular Weight591.73 g/mol
Exact Mass591.11
IUPAC Nametetramethyl 5',5'-dimethyl-6'-propylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCCCN1c2ccccc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C
InChIInChI=1S/C27H29NO8S3/c1-8-13-28-15-12-10-9-11-14(15)16-21(26(28,2)3)37-18(23(30)34-5)17(22(29)33-4)27(16)38-19(24(31)35-6)20(39-27)25(32)36-7/h9-12H,8,13H2,1-7H3
InChIKeyWJCDCQNTGGZZGM-UHFFFAOYSA-N
XLogP4.49
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.73
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tetramethyl 5',5'-dimethyl-6'-propylspiro[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 5',5'-dimethyl-6'-propylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The IUPAC name of tetramethyl 5',5'-dimethyl-6'-propylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 3125481) is tetramethyl 5',5'-dimethyl-6'-propylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.
What is the SMILES notation for tetramethyl 5',5'-dimethyl-6'-propylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 5',5'-dimethyl-6'-propylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is CCCN1c2ccccc2C2=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 5',5'-dimethyl-6'-propylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is WJCDCQNTGGZZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO8S3/c1-8-13-28-15-12-10-9-11-14(15)16-21(26(28,2)3)37-18(23(30)34-5)17(22(29)33-4)27(16)38-19(24(31)35-6)20(39-27)25(32)36-7/h9-12H,8,13H2,1-7H3.
What are the key properties of tetramethyl 5',5'-dimethyl-6'-propylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetramethyl 5',5'-dimethyl-6'-propylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 591.73 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 5',5'-dimethyl-6'-propylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 3125481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).