tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5',5',7'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

C35H30N2O11S3 — CID 3995499

IUPACtetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5',5',7'-trimethylspiro[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=C2c2cccc(C)c2N(C(=O)CN2C(=O)c3ccccc3C2=O)C1(C)C
InChIInChI=1S/C35H30N2O11S3/c1-16-11-10-14-19-21-27(34(2,3)37(23(16)19)20(38)15-36-28(39)17-12-8-9-13-18(17)29(36)40)49-24(31(42)46-5)22(30(41)45-4)35(21)50-25(32(43)47-6)26(51-35)33(44)48-7/h8-14H,15H2,1-7H3
InChIKeyNCBLVDGJVFYDLT-UHFFFAOYSA-N
MW750.83 g/mol
LogP4.21
Rot. Bonds6

About tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5',5',7'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5',5',7'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 3995499) has the molecular formula C35H30N2O11S3 and a molecular weight of 750.83 g/mol. Its IUPAC name is tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5',5',7'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5',5',7'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID3995499
Molecular FormulaC35H30N2O11S3
Molecular Weight750.83 g/mol
Exact Mass750.10
IUPAC Nametetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5',5',7'-trimethylspiro[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=C2c2cccc(C)c2N(C(=O)CN2C(=O)c3ccccc3C2=O)C1(C)C
InChIInChI=1S/C35H30N2O11S3/c1-16-11-10-14-19-21-27(34(2,3)37(23(16)19)20(38)15-36-28(39)17-12-8-9-13-18(17)29(36)40)49-24(31(42)46-5)22(30(41)45-4)35(21)50-25(32(43)47-6)26(51-35)33(44)48-7/h8-14H,15H2,1-7H3
InChIKeyNCBLVDGJVFYDLT-UHFFFAOYSA-N
XLogP4.21
TPSA162.89 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.83
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5',5',7'-trimethylspiro[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 tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5',5',7'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The IUPAC name of tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5',5',7'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 3995499) is tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5',5',7'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.
What is the SMILES notation for tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5',5',7'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5',5',7'-trimethylspiro[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=C2c2cccc(C)c2N(C(=O)CN2C(=O)c3ccccc3C2=O)C1(C)C.
What is the InChIKey of tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5',5',7'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is NCBLVDGJVFYDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O11S3/c1-16-11-10-14-19-21-27(34(2,3)37(23(16)19)20(38)15-36-28(39)17-12-8-9-13-18(17)29(36)40)49-24(31(42)46-5)22(30(41)45-4)35(21)50-25(32(43)47-6)26(51-35)33(44)48-7/h8-14H,15H2,1-7H3.
What are the key properties of tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5',5',7'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5',5',7'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 750.83 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 6'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5',5',7'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 3995499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).