dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-[4-(trifluoromethyl)benzoyl]quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

C27H22F3NO5S3 — CID 4640879

IUPACdimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-[4-(trifluoromethyl)benzoyl]quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc(C(F)(F)F)cc3)c3ccc(C)cc32)S1
InChIInChI=1S/C27H22F3NO5S3/c1-13-6-11-17-16(12-13)18(25-38-19(23(33)35-4)20(39-25)24(34)36-5)21(37)26(2,3)31(17)22(32)14-7-9-15(10-8-14)27(28,29)30/h6-12H,1-5H3
InChIKeyZIMLIKJNVLEXDL-UHFFFAOYSA-N
MW593.67 g/mol
LogP6.53
Rot. Bonds3

About dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-[4-(trifluoromethyl)benzoyl]quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-[4-(trifluoromethyl)benzoyl]quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 4640879) has the molecular formula C27H22F3NO5S3 and a molecular weight of 593.67 g/mol. Its IUPAC name is dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-[4-(trifluoromethyl)benzoyl]quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-[4-(trifluoromethyl)benzoyl]quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID4640879
Molecular FormulaC27H22F3NO5S3
Molecular Weight593.67 g/mol
Exact Mass593.06
IUPAC Namedimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-[4-(trifluoromethyl)benzoyl]quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc(C(F)(F)F)cc3)c3ccc(C)cc32)S1
InChIInChI=1S/C27H22F3NO5S3/c1-13-6-11-17-16(12-13)18(25-38-19(23(33)35-4)20(39-25)24(34)36-5)21(37)26(2,3)31(17)22(32)14-7-9-15(10-8-14)27(28,29)30/h6-12H,1-5H3
InChIKeyZIMLIKJNVLEXDL-UHFFFAOYSA-N
XLogP6.53
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.67
LogP ≤ 56.53
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-3-sulfanylidene-1-[4-(trifluoromethyl)benzoyl]quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-[4-(trifluoromethyl)benzoyl]quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 4640879) is dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-[4-(trifluoromethyl)benzoyl]quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-[4-(trifluoromethyl)benzoyl]quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-[4-(trifluoromethyl)benzoyl]quinolin-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)c3ccc(C(F)(F)F)cc3)c3ccc(C)cc32)S1.
What is the InChIKey of dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-[4-(trifluoromethyl)benzoyl]quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is ZIMLIKJNVLEXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO5S3/c1-13-6-11-17-16(12-13)18(25-38-19(23(33)35-4)20(39-25)24(34)36-5)21(37)26(2,3)31(17)22(32)14-7-9-15(10-8-14)27(28,29)30/h6-12H,1-5H3.
What are the key properties of dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-[4-(trifluoromethyl)benzoyl]quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-[4-(trifluoromethyl)benzoyl]quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 593.67 g/mol, XLogP of 6.53, 3 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-3-sulfanylidene-1-[4-(trifluoromethyl)benzoyl]quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 4640879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).