ethyl 2-(6-methoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate

C27H27NO4S3 — CID 3363015

IUPACethyl 2-(6-methoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)SC(=C2C(=S)C(C)(C)N(C(=O)CC)c3ccc(OC)cc32)S1
InChIInChI=1S/C27H27NO4S3/c1-6-20(29)28-19-14-13-17(31-5)15-18(19)21(24(33)27(28,3)4)26-34-22(16-11-9-8-10-12-16)23(35-26)25(30)32-7-2/h8-15H,6-7H2,1-5H3
InChIKeyGUYAAFQOMHMSOL-UHFFFAOYSA-N
MW525.72 g/mol
LogP6.68
Rot. Bonds5

About ethyl 2-(6-methoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate

ethyl 2-(6-methoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate (PubChem CID 3363015) has the molecular formula C27H27NO4S3 and a molecular weight of 525.72 g/mol. Its IUPAC name is ethyl 2-(6-methoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(6-methoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
PubChem CID3363015
Molecular FormulaC27H27NO4S3
Molecular Weight525.72 g/mol
Exact Mass525.11
IUPAC Nameethyl 2-(6-methoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)SC(=C2C(=S)C(C)(C)N(C(=O)CC)c3ccc(OC)cc32)S1
InChIInChI=1S/C27H27NO4S3/c1-6-20(29)28-19-14-13-17(31-5)15-18(19)21(24(33)27(28,3)4)26-34-22(16-11-9-8-10-12-16)23(35-26)25(30)32-7-2/h8-15H,6-7H2,1-5H3
InChIKeyGUYAAFQOMHMSOL-UHFFFAOYSA-N
XLogP6.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.72
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethyl 2-(1-hexanoyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 4918345
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
diethyl 2-(6-ethoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 2862624
methyl 2-(1-acetyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 1007289
ethyl (2E)-2-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate
CID 6152770
ethyl (2E)-5-phenyl-2-[2,2,6-trimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate
CID 6275110
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
ethyl 2-(1-butanoyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 4218985
dimethyl 2-[6-methoxy-2,2-dimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2871253
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
1-[(4Z)-4-(4-acetyl-5-phenyl-1,3-dithiol-2-ylidene)-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-1-yl]-2-methylbutan-1-one
CID 3134414

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-methoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
The IUPAC name of ethyl 2-(6-methoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate (CID 3363015) is ethyl 2-(6-methoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate.
What is the SMILES notation for ethyl 2-(6-methoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
The canonical SMILES for ethyl 2-(6-methoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate is CCOC(=O)C1=C(c2ccccc2)SC(=C2C(=S)C(C)(C)N(C(=O)CC)c3ccc(OC)cc32)S1.
What is the InChIKey of ethyl 2-(6-methoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
The InChIKey is GUYAAFQOMHMSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4S3/c1-6-20(29)28-19-14-13-17(31-5)15-18(19)21(24(33)27(28,3)4)26-34-22(16-11-9-8-10-12-16)23(35-26)25(30)32-7-2/h8-15H,6-7H2,1-5H3.
What are the key properties of ethyl 2-(6-methoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
ethyl 2-(6-methoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate has a molecular weight of 525.72 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-methoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 3363015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).