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

C30H31NO5S3 — CID 2847863

IUPACdimethyl 2-[1-(4-tert-butylbenzoyl)-2,2,6-trimethyl-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)c3ccc(C(C)(C)C)cc3)c3ccc(C)cc32)S1
InChIInChI=1S/C30H31NO5S3/c1-16-9-14-20-19(15-16)21(28-38-22(26(33)35-7)23(39-28)27(34)36-8)24(37)30(5,6)31(20)25(32)17-10-12-18(13-11-17)29(2,3)4/h9-15H,1-8H3
InChIKeyPLBMYGHDNCNKSO-UHFFFAOYSA-N
MW581.78 g/mol
LogP6.81
Rot. Bonds3

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

dimethyl 2-[1-(4-tert-butylbenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 2847863) has the molecular formula C30H31NO5S3 and a molecular weight of 581.78 g/mol. Its IUPAC name is dimethyl 2-[1-(4-tert-butylbenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[1-(4-tert-butylbenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID2847863
Molecular FormulaC30H31NO5S3
Molecular Weight581.78 g/mol
Exact Mass581.14
IUPAC Namedimethyl 2-[1-(4-tert-butylbenzoyl)-2,2,6-trimethyl-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)c3ccc(C(C)(C)C)cc3)c3ccc(C)cc32)S1
InChIInChI=1S/C30H31NO5S3/c1-16-9-14-20-19(15-16)21(28-38-22(26(33)35-7)23(39-28)27(34)36-8)24(37)30(5,6)31(20)25(32)17-10-12-18(13-11-17)29(2,3)4/h9-15H,1-8H3
InChIKeyPLBMYGHDNCNKSO-UHFFFAOYSA-N
XLogP6.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.78
LogP ≤ 56.81
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-[1-(4-tert-butylbenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[1-(4-tert-butylbenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 2847863) is dimethyl 2-[1-(4-tert-butylbenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[1-(4-tert-butylbenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[1-(4-tert-butylbenzoyl)-2,2,6-trimethyl-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)c3ccc(C(C)(C)C)cc3)c3ccc(C)cc32)S1.
What is the InChIKey of dimethyl 2-[1-(4-tert-butylbenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is PLBMYGHDNCNKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5S3/c1-16-9-14-20-19(15-16)21(28-38-22(26(33)35-7)23(39-28)27(34)36-8)24(37)30(5,6)31(20)25(32)17-10-12-18(13-11-17)29(2,3)4/h9-15H,1-8H3.
What are the key properties of dimethyl 2-[1-(4-tert-butylbenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[1-(4-tert-butylbenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 581.78 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(4-tert-butylbenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 2847863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).