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

C24H27NO5S3 — CID 3473994

IUPACdimethyl 2-[2,2,6-trimethyl-1-(3-methylbutanoyl)-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)CC(C)C)c3ccc(C)cc32)S1
InChIInChI=1S/C24H27NO5S3/c1-12(2)10-16(26)25-15-9-8-13(3)11-14(15)17(20(31)24(25,4)5)23-32-18(21(27)29-6)19(33-23)22(28)30-7/h8-9,11-12H,10H2,1-7H3
InChIKeyYDDNVEAEADYANK-UHFFFAOYSA-N
MW505.68 g/mol
LogP5.24
Rot. Bonds4

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

dimethyl 2-[2,2,6-trimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 3473994) has the molecular formula C24H27NO5S3 and a molecular weight of 505.68 g/mol. Its IUPAC name is dimethyl 2-[2,2,6-trimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2,2,6-trimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID3473994
Molecular FormulaC24H27NO5S3
Molecular Weight505.68 g/mol
Exact Mass505.11
IUPAC Namedimethyl 2-[2,2,6-trimethyl-1-(3-methylbutanoyl)-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)CC(C)C)c3ccc(C)cc32)S1
InChIInChI=1S/C24H27NO5S3/c1-12(2)10-16(26)25-15-9-8-13(3)11-14(15)17(20(31)24(25,4)5)23-32-18(21(27)29-6)19(33-23)22(28)30-7/h8-9,11-12H,10H2,1-7H3
InChIKeyYDDNVEAEADYANK-UHFFFAOYSA-N
XLogP5.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 55.24
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-trimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2,2,6-trimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 3473994) is dimethyl 2-[2,2,6-trimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2,2,6-trimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2,2,6-trimethyl-1-(3-methylbutanoyl)-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)CC(C)C)c3ccc(C)cc32)S1.
What is the InChIKey of dimethyl 2-[2,2,6-trimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is YDDNVEAEADYANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5S3/c1-12(2)10-16(26)25-15-9-8-13(3)11-14(15)17(20(31)24(25,4)5)23-32-18(21(27)29-6)19(33-23)22(28)30-7/h8-9,11-12H,10H2,1-7H3.
What are the key properties of dimethyl 2-[2,2,6-trimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[2,2,6-trimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 505.68 g/mol, XLogP of 5.24, 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-trimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 3473994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).