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

C31H27NO9S3 — CID 3095065

IUPACtetramethyl 6'-benzoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-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=C2c2ccccc2N(C(=O)c2ccccc2)C1(C)C
InChIInChI=1S/C31H27NO9S3/c1-30(2)24-19(17-14-10-11-15-18(17)32(30)25(33)16-12-8-7-9-13-16)31(20(26(34)38-3)21(42-24)27(35)39-4)43-22(28(36)40-5)23(44-31)29(37)41-6/h7-15H,1-6H3
InChIKeyCDCNLXMCXFJFMF-UHFFFAOYSA-N
MW653.76 g/mol
LogP4.92
Rot. Bonds5

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

tetramethyl 6'-benzoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 3095065) has the molecular formula C31H27NO9S3 and a molecular weight of 653.76 g/mol. Its IUPAC name is tetramethyl 6'-benzoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 6'-benzoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID3095065
Molecular FormulaC31H27NO9S3
Molecular Weight653.76 g/mol
Exact Mass653.08
IUPAC Nametetramethyl 6'-benzoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-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=C2c2ccccc2N(C(=O)c2ccccc2)C1(C)C
InChIInChI=1S/C31H27NO9S3/c1-30(2)24-19(17-14-10-11-15-18(17)32(30)25(33)16-12-8-7-9-13-16)31(20(26(34)38-3)21(42-24)27(35)39-4)43-22(28(36)40-5)23(44-31)29(37)41-6/h7-15H,1-6H3
InChIKeyCDCNLXMCXFJFMF-UHFFFAOYSA-N
XLogP4.92
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.76
LogP ≤ 54.92
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'-benzoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The IUPAC name of tetramethyl 6'-benzoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 3095065) is tetramethyl 6'-benzoyl-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'-benzoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 6'-benzoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-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=C2c2ccccc2N(C(=O)c2ccccc2)C1(C)C.
What is the InChIKey of tetramethyl 6'-benzoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is CDCNLXMCXFJFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO9S3/c1-30(2)24-19(17-14-10-11-15-18(17)32(30)25(33)16-12-8-7-9-13-16)31(20(26(34)38-3)21(42-24)27(35)39-4)43-22(28(36)40-5)23(44-31)29(37)41-6/h7-15H,1-6H3.
What are the key properties of tetramethyl 6'-benzoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetramethyl 6'-benzoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 653.76 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 6'-benzoyl-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 3095065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).