dimethyl 2-[2,2,6,8-tetramethyl-1-[(2S)-2-methylbutanoyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

C25H29NO5S3 — CID 40839022

IUPACdimethyl 2-[2,2,6,8-tetramethyl-1-[(2S)-2-methylbutanoyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCC[C@H](C)C(=O)N1c2c(C)cc(C)cc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C
InChIInChI=1S/C25H29NO5S3/c1-9-13(3)21(27)26-17-14(4)10-12(2)11-15(17)16(20(32)25(26,5)6)24-33-18(22(28)30-7)19(34-24)23(29)31-8/h10-11,13H,9H2,1-8H3/t13-/m0/s1
InChIKeyXUPXWWRLLLFXDM-ZDUSSCGKSA-N
MW519.71 g/mol
LogP5.55
Rot. Bonds4

About dimethyl 2-[2,2,6,8-tetramethyl-1-[(2S)-2-methylbutanoyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[2,2,6,8-tetramethyl-1-[(2S)-2-methylbutanoyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 40839022) has the molecular formula C25H29NO5S3 and a molecular weight of 519.71 g/mol. Its IUPAC name is dimethyl 2-[2,2,6,8-tetramethyl-1-[(2S)-2-methylbutanoyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2,2,6,8-tetramethyl-1-[(2S)-2-methylbutanoyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID40839022
Molecular FormulaC25H29NO5S3
Molecular Weight519.71 g/mol
Exact Mass519.12
IUPAC Namedimethyl 2-[2,2,6,8-tetramethyl-1-[(2S)-2-methylbutanoyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCC[C@H](C)C(=O)N1c2c(C)cc(C)cc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C
InChIInChI=1S/C25H29NO5S3/c1-9-13(3)21(27)26-17-14(4)10-12(2)11-15(17)16(20(32)25(26,5)6)24-33-18(22(28)30-7)19(34-24)23(29)31-8/h10-11,13H,9H2,1-8H3/t13-/m0/s1
InChIKeyXUPXWWRLLLFXDM-ZDUSSCGKSA-N
XLogP5.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2,2,6,8-tetramethyl-1-[(2S)-2-methylbutanoyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2,2,6,8-tetramethyl-1-[(2S)-2-methylbutanoyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 40839022) is dimethyl 2-[2,2,6,8-tetramethyl-1-[(2S)-2-methylbutanoyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2,2,6,8-tetramethyl-1-[(2S)-2-methylbutanoyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2,2,6,8-tetramethyl-1-[(2S)-2-methylbutanoyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is CC[C@H](C)C(=O)N1c2c(C)cc(C)cc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C.
What is the InChIKey of dimethyl 2-[2,2,6,8-tetramethyl-1-[(2S)-2-methylbutanoyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is XUPXWWRLLLFXDM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H29NO5S3/c1-9-13(3)21(27)26-17-14(4)10-12(2)11-15(17)16(20(32)25(26,5)6)24-33-18(22(28)30-7)19(34-24)23(29)31-8/h10-11,13H,9H2,1-8H3/t13-/m0/s1.
What are the key properties of dimethyl 2-[2,2,6,8-tetramethyl-1-[(2S)-2-methylbutanoyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[2,2,6,8-tetramethyl-1-[(2S)-2-methylbutanoyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 519.71 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2,2,6,8-tetramethyl-1-[(2S)-2-methylbutanoyl]-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 40839022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).