dimethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-phenylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

C33H29NO6S3 — CID 3116597

IUPACdimethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-phenylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C33H29NO6S3/c1-6-40-20-16-17-24-23(18-20)25(32-42-26(30(36)38-4)27(43-32)31(37)39-5)28(41)33(2,3)34(24)29(35)22-15-11-10-14-21(22)19-12-8-7-9-13-19/h7-18H,6H2,1-5H3
InChIKeyONILTSMSFPVGQT-UHFFFAOYSA-N
MW631.80 g/mol
LogP7.27
Rot. Bonds6

About dimethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-phenylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-phenylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 3116597) has the molecular formula C33H29NO6S3 and a molecular weight of 631.80 g/mol. Its IUPAC name is dimethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-phenylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-phenylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID3116597
Molecular FormulaC33H29NO6S3
Molecular Weight631.80 g/mol
Exact Mass631.12
IUPAC Namedimethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-phenylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C33H29NO6S3/c1-6-40-20-16-17-24-23(18-20)25(32-42-26(30(36)38-4)27(43-32)31(37)39-5)28(41)33(2,3)34(24)29(35)22-15-11-10-14-21(22)19-12-8-7-9-13-19/h7-18H,6H2,1-5H3
InChIKeyONILTSMSFPVGQT-UHFFFAOYSA-N
XLogP7.27
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.80
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

dimethyl 2-[6-ethoxy-1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2840842
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-[1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 3114375
diethyl 2-(6-ethoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 2862624
dimethyl 2-[6-methoxy-1-(4-methoxybenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2859967
dimethyl 2-[1-(2-fluorobenzoyl)-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2839758
dimethyl 2-[6-methoxy-2,2-dimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2871253
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 2-(6-methoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 3363015
dimethyl 2-(1-butanoyl-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 3125473
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-phenylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-phenylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 3116597) is dimethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-phenylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-phenylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-phenylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is CCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of dimethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-phenylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is ONILTSMSFPVGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO6S3/c1-6-40-20-16-17-24-23(18-20)25(32-42-26(30(36)38-4)27(43-32)31(37)39-5)28(41)33(2,3)34(24)29(35)22-15-11-10-14-21(22)19-12-8-7-9-13-19/h7-18H,6H2,1-5H3.
What are the key properties of dimethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-phenylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-phenylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 631.80 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[6-ethoxy-2,2-dimethyl-1-(2-phenylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 3116597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).