ethyl 2-(1-butanoyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate

C28H29NO3S3 — CID 4218985

IUPACethyl 2-(1-butanoyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
SMILESCCCC(=O)N1c2cc(C)ccc2C(=C2SC(C(=O)OCC)=C(c3ccccc3)S2)C(=S)C1(C)C
InChIInChI=1S/C28H29NO3S3/c1-6-11-21(30)29-20-16-17(3)14-15-19(20)22(25(33)28(29,4)5)27-34-23(18-12-9-8-10-13-18)24(35-27)26(31)32-7-2/h8-10,12-16H,6-7,11H2,1-5H3
InChIKeyWTJVJEXWLCZGQR-UHFFFAOYSA-N
MW523.75 g/mol
LogP7.37
Rot. Bonds5

About ethyl 2-(1-butanoyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate

ethyl 2-(1-butanoyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate (PubChem CID 4218985) has the molecular formula C28H29NO3S3 and a molecular weight of 523.75 g/mol. Its IUPAC name is ethyl 2-(1-butanoyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-butanoyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
PubChem CID4218985
Molecular FormulaC28H29NO3S3
Molecular Weight523.75 g/mol
Exact Mass523.13
IUPAC Nameethyl 2-(1-butanoyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
SMILESCCCC(=O)N1c2cc(C)ccc2C(=C2SC(C(=O)OCC)=C(c3ccccc3)S2)C(=S)C1(C)C
InChIInChI=1S/C28H29NO3S3/c1-6-11-21(30)29-20-16-17(3)14-15-19(20)22(25(33)28(29,4)5)27-34-23(18-12-9-8-10-13-18)24(35-27)26(31)32-7-2/h8-10,12-16H,6-7,11H2,1-5H3
InChIKeyWTJVJEXWLCZGQR-UHFFFAOYSA-N
XLogP7.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.75
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

methyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 3364332
ethyl (2E)-5-phenyl-2-[2,2,6-trimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate
CID 6275110
ethyl 2-(1-hexanoyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 4918345
ethyl 2-(6-methoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 3363015
diethyl 2-[2,2,6-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 3897266
diethyl 2-(7-methoxy-2,2-dimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 5234750
ethyl (2Z)-2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate
CID 2066890
ethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,2,8-trimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate
CID 3873805
ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(naphthalene-1-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate
CID 3114360
dimethyl 2-(2,2,6-trimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 5186906
diethyl 2-(6-ethoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 2862624
diethyl 2-[2,2-dimethyl-1-(naphthalene-2-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2840363

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-butanoyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
The IUPAC name of ethyl 2-(1-butanoyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate (CID 4218985) is ethyl 2-(1-butanoyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate.
What is the SMILES notation for ethyl 2-(1-butanoyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
The canonical SMILES for ethyl 2-(1-butanoyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate is CCCC(=O)N1c2cc(C)ccc2C(=C2SC(C(=O)OCC)=C(c3ccccc3)S2)C(=S)C1(C)C.
What is the InChIKey of ethyl 2-(1-butanoyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
The InChIKey is WTJVJEXWLCZGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3S3/c1-6-11-21(30)29-20-16-17(3)14-15-19(20)22(25(33)28(29,4)5)27-34-23(18-12-9-8-10-13-18)24(35-27)26(31)32-7-2/h8-10,12-16H,6-7,11H2,1-5H3.
What are the key properties of ethyl 2-(1-butanoyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
ethyl 2-(1-butanoyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate has a molecular weight of 523.75 g/mol, XLogP of 7.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-butanoyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 4218985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).