ethyl (2E)-5-phenyl-2-[2,2,6-trimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate

C32H29NO3S3 — CID 6275110

IUPACethyl (2E)-5-phenyl-2-[2,2,6-trimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)S/C(=C2\C(=S)C(C)(C)N(C(=O)c3ccc(C)cc3)c3ccc(C)cc32)S1
InChIInChI=1S/C32H29NO3S3/c1-6-36-30(35)27-26(21-10-8-7-9-11-21)38-31(39-27)25-23-18-20(3)14-17-24(23)33(32(4,5)28(25)37)29(34)22-15-12-19(2)13-16-22/h7-18H,6H2,1-5H3/b31-25+
InChIKeyOLFZIAPZCMQUBQ-QCKNELIISA-N
MW571.79 g/mol
LogP8.19
Rot. Bonds4

About ethyl (2E)-5-phenyl-2-[2,2,6-trimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate

ethyl (2E)-5-phenyl-2-[2,2,6-trimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate (PubChem CID 6275110) has the molecular formula C32H29NO3S3 and a molecular weight of 571.79 g/mol. Its IUPAC name is ethyl (2E)-5-phenyl-2-[2,2,6-trimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-5-phenyl-2-[2,2,6-trimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate
PubChem CID6275110
Molecular FormulaC32H29NO3S3
Molecular Weight571.79 g/mol
Exact Mass571.13
IUPAC Nameethyl (2E)-5-phenyl-2-[2,2,6-trimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)S/C(=C2\C(=S)C(C)(C)N(C(=O)c3ccc(C)cc3)c3ccc(C)cc32)S1
InChIInChI=1S/C32H29NO3S3/c1-6-36-30(35)27-26(21-10-8-7-9-11-21)38-31(39-27)25-23-18-20(3)14-17-24(23)33(32(4,5)28(25)37)29(34)22-15-12-19(2)13-16-22/h7-18H,6H2,1-5H3/b31-25+
InChIKeyOLFZIAPZCMQUBQ-QCKNELIISA-N
XLogP8.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.79
LogP ≤ 58.19
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

diethyl 2-[1-(3-fluorobenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 3096510
ethyl 2-(1-butanoyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 4218985
diethyl 2-[2,2,6-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 3897266
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 (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-hexanoyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 4918345
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
diethyl 2-[2,2-dimethyl-1-(naphthalene-2-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2840363
dimethyl 2-[1-(4-tert-butylbenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2847863
methyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 3364332
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
methyl 2-(1-acetyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 1007289

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-5-phenyl-2-[2,2,6-trimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate?
The IUPAC name of ethyl (2E)-5-phenyl-2-[2,2,6-trimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate (CID 6275110) is ethyl (2E)-5-phenyl-2-[2,2,6-trimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate.
What is the SMILES notation for ethyl (2E)-5-phenyl-2-[2,2,6-trimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate?
The canonical SMILES for ethyl (2E)-5-phenyl-2-[2,2,6-trimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate is CCOC(=O)C1=C(c2ccccc2)S/C(=C2\C(=S)C(C)(C)N(C(=O)c3ccc(C)cc3)c3ccc(C)cc32)S1.
What is the InChIKey of ethyl (2E)-5-phenyl-2-[2,2,6-trimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate?
The InChIKey is OLFZIAPZCMQUBQ-QCKNELIISA-N. The full InChI is InChI=1S/C32H29NO3S3/c1-6-36-30(35)27-26(21-10-8-7-9-11-21)38-31(39-27)25-23-18-20(3)14-17-24(23)33(32(4,5)28(25)37)29(34)22-15-12-19(2)13-16-22/h7-18H,6H2,1-5H3/b31-25+.
What are the key properties of ethyl (2E)-5-phenyl-2-[2,2,6-trimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate?
ethyl (2E)-5-phenyl-2-[2,2,6-trimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate has a molecular weight of 571.79 g/mol, XLogP of 8.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-5-phenyl-2-[2,2,6-trimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 6275110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).