dimethyl 2-[2,2-dimethyl-1-(2-naphthalen-2-yloxyacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

C30H25NO6S3 — CID 3786855

IUPACdimethyl 2-[2,2-dimethyl-1-(2-naphthalen-2-yloxyacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)COc3ccc4ccccc4c3)c3ccccc32)S1
InChIInChI=1S/C30H25NO6S3/c1-30(2)26(38)23(29-39-24(27(33)35-3)25(40-29)28(34)36-4)20-11-7-8-12-21(20)31(30)22(32)16-37-19-14-13-17-9-5-6-10-18(17)15-19/h5-15H,16H2,1-4H3
InChIKeyRXNQKRAWOXYVFR-UHFFFAOYSA-N
MW591.73 g/mol
LogP6.12
Rot. Bonds5

About dimethyl 2-[2,2-dimethyl-1-(2-naphthalen-2-yloxyacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[2,2-dimethyl-1-(2-naphthalen-2-yloxyacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 3786855) has the molecular formula C30H25NO6S3 and a molecular weight of 591.73 g/mol. Its IUPAC name is dimethyl 2-[2,2-dimethyl-1-(2-naphthalen-2-yloxyacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2,2-dimethyl-1-(2-naphthalen-2-yloxyacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID3786855
Molecular FormulaC30H25NO6S3
Molecular Weight591.73 g/mol
Exact Mass591.08
IUPAC Namedimethyl 2-[2,2-dimethyl-1-(2-naphthalen-2-yloxyacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)COc3ccc4ccccc4c3)c3ccccc32)S1
InChIInChI=1S/C30H25NO6S3/c1-30(2)26(38)23(29-39-24(27(33)35-3)25(40-29)28(34)36-4)20-11-7-8-12-21(20)31(30)22(32)16-37-19-14-13-17-9-5-6-10-18(17)15-19/h5-15H,16H2,1-4H3
InChIKeyRXNQKRAWOXYVFR-UHFFFAOYSA-N
XLogP6.12
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.73
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-dimethyl-1-(2-naphthalen-2-yloxyacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2,2-dimethyl-1-(2-naphthalen-2-yloxyacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 3786855) is dimethyl 2-[2,2-dimethyl-1-(2-naphthalen-2-yloxyacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2,2-dimethyl-1-(2-naphthalen-2-yloxyacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2,2-dimethyl-1-(2-naphthalen-2-yloxyacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)COc3ccc4ccccc4c3)c3ccccc32)S1.
What is the InChIKey of dimethyl 2-[2,2-dimethyl-1-(2-naphthalen-2-yloxyacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is RXNQKRAWOXYVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO6S3/c1-30(2)26(38)23(29-39-24(27(33)35-3)25(40-29)28(34)36-4)20-11-7-8-12-21(20)31(30)22(32)16-37-19-14-13-17-9-5-6-10-18(17)15-19/h5-15H,16H2,1-4H3.
What are the key properties of dimethyl 2-[2,2-dimethyl-1-(2-naphthalen-2-yloxyacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[2,2-dimethyl-1-(2-naphthalen-2-yloxyacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 591.73 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2,2-dimethyl-1-(2-naphthalen-2-yloxyacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 3786855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).