tetraethyl 5',5',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

C31H32F3NO9S3 — CID 3117936

IUPACtetraethyl 5',5',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)SC2(S1)C(C(=O)OCC)=C(C(=O)OCC)SC1=C2c2ccc(C)cc2N(C(=O)C(F)(F)F)C1(C)C
InChIInChI=1S/C31H32F3NO9S3/c1-8-41-24(36)19-20(25(37)42-9-2)45-23-18(30(19)46-21(26(38)43-10-3)22(47-30)27(39)44-11-4)16-13-12-15(5)14-17(16)35(29(23,6)7)28(40)31(32,33)34/h12-14H,8-11H2,1-7H3
InChIKeyNFADPJCFIYZXAF-UHFFFAOYSA-N
MW715.79 g/mol
LogP6.03
Rot. Bonds8

About tetraethyl 5',5',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

tetraethyl 5',5',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 3117936) has the molecular formula C31H32F3NO9S3 and a molecular weight of 715.79 g/mol. Its IUPAC name is tetraethyl 5',5',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 5',5',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID3117936
Molecular FormulaC31H32F3NO9S3
Molecular Weight715.79 g/mol
Exact Mass715.12
IUPAC Nametetraethyl 5',5',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)SC2(S1)C(C(=O)OCC)=C(C(=O)OCC)SC1=C2c2ccc(C)cc2N(C(=O)C(F)(F)F)C1(C)C
InChIInChI=1S/C31H32F3NO9S3/c1-8-41-24(36)19-20(25(37)42-9-2)45-23-18(30(19)46-21(26(38)43-10-3)22(47-30)27(39)44-11-4)16-13-12-15(5)14-17(16)35(29(23,6)7)28(40)31(32,33)34/h12-14H,8-11H2,1-7H3
InChIKeyNFADPJCFIYZXAF-UHFFFAOYSA-N
XLogP6.03
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.79
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tetraethyl 5',5',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetraethyl 5',5',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The IUPAC name of tetraethyl 5',5',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 3117936) is tetraethyl 5',5',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.
What is the SMILES notation for tetraethyl 5',5',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The canonical SMILES for tetraethyl 5',5',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is CCOC(=O)C1=C(C(=O)OCC)SC2(S1)C(C(=O)OCC)=C(C(=O)OCC)SC1=C2c2ccc(C)cc2N(C(=O)C(F)(F)F)C1(C)C.
What is the InChIKey of tetraethyl 5',5',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is NFADPJCFIYZXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3NO9S3/c1-8-41-24(36)19-20(25(37)42-9-2)45-23-18(30(19)46-21(26(38)43-10-3)22(47-30)27(39)44-11-4)16-13-12-15(5)14-17(16)35(29(23,6)7)28(40)31(32,33)34/h12-14H,8-11H2,1-7H3.
What are the key properties of tetraethyl 5',5',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetraethyl 5',5',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 715.79 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 5',5',8'-trimethyl-6'-(2,2,2-trifluoroacetyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 3117936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).