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

C30H28N2O11S3 — CID 90943137

IUPACtetramethyl 6'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-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)Cn2c(O)ccc2O)C1(C)C
InChIInChI=1S/C30H28N2O11S3/c1-29(2)24-19(14-9-7-8-10-15(14)32(29)18(35)13-31-16(33)11-12-17(31)34)30(20(25(36)40-3)21(44-24)26(37)41-4)45-22(27(38)42-5)23(46-30)28(39)43-6/h7-12,33-34H,13H2,1-6H3
InChIKeyYODRVHNWZVAFCE-UHFFFAOYSA-N
MW688.76 g/mol
LogP3.52
Rot. Bonds6

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

tetramethyl 6'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 90943137) has the molecular formula C30H28N2O11S3 and a molecular weight of 688.76 g/mol. Its IUPAC name is tetramethyl 6'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 6'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID90943137
Molecular FormulaC30H28N2O11S3
Molecular Weight688.76 g/mol
Exact Mass688.09
IUPAC Nametetramethyl 6'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-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)Cn2c(O)ccc2O)C1(C)C
InChIInChI=1S/C30H28N2O11S3/c1-29(2)24-19(14-9-7-8-10-15(14)32(29)18(35)13-31-16(33)11-12-17(31)34)30(20(25(36)40-3)21(44-24)26(37)41-4)45-22(27(38)42-5)23(46-30)28(39)43-6/h7-12,33-34H,13H2,1-6H3
InChIKeyYODRVHNWZVAFCE-UHFFFAOYSA-N
XLogP3.52
TPSA170.90 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.76
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tetramethyl 6'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-5',5'-dimethylspiro[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-(2,5-dihydroxypyrrol-1-yl)acetyl]-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The IUPAC name of tetramethyl 6'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 90943137) is tetramethyl 6'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-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'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 6'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-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)Cn2c(O)ccc2O)C1(C)C.
What is the InChIKey of tetramethyl 6'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is YODRVHNWZVAFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O11S3/c1-29(2)24-19(14-9-7-8-10-15(14)32(29)18(35)13-31-16(33)11-12-17(31)34)30(20(25(36)40-3)21(44-24)26(37)41-4)45-22(27(38)42-5)23(46-30)28(39)43-6/h7-12,33-34H,13H2,1-6H3.
What are the key properties of tetramethyl 6'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetramethyl 6'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 688.76 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 6'-[2-(2,5-dihydroxypyrrol-1-yl)acetyl]-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 90943137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).