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

C30H33NO4S3 — CID 4918345

IUPACethyl 2-(1-hexanoyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
SMILESCCCCCC(=O)N1c2ccc(OC)cc2C(=C2SC(C(=O)OCC)=C(c3ccccc3)S2)C(=S)C1(C)C
InChIInChI=1S/C30H33NO4S3/c1-6-8-10-15-23(32)31-22-17-16-20(34-5)18-21(22)24(27(36)30(31,3)4)29-37-25(19-13-11-9-12-14-19)26(38-29)28(33)35-7-2/h9,11-14,16-18H,6-8,10,15H2,1-5H3
InChIKeyLXASEDYNDQKQBU-UHFFFAOYSA-N
MW567.80 g/mol
LogP7.85
Rot. Bonds8

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

ethyl 2-(1-hexanoyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate (PubChem CID 4918345) has the molecular formula C30H33NO4S3 and a molecular weight of 567.80 g/mol. Its IUPAC name is ethyl 2-(1-hexanoyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-hexanoyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
PubChem CID4918345
Molecular FormulaC30H33NO4S3
Molecular Weight567.80 g/mol
Exact Mass567.16
IUPAC Nameethyl 2-(1-hexanoyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
SMILESCCCCCC(=O)N1c2ccc(OC)cc2C(=C2SC(C(=O)OCC)=C(c3ccccc3)S2)C(=S)C1(C)C
InChIInChI=1S/C30H33NO4S3/c1-6-8-10-15-23(32)31-22-17-16-20(34-5)18-21(22)24(27(36)30(31,3)4)29-37-25(19-13-11-9-12-14-19)26(38-29)28(33)35-7-2/h9,11-14,16-18H,6-8,10,15H2,1-5H3
InChIKeyLXASEDYNDQKQBU-UHFFFAOYSA-N
XLogP7.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.80
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(6-methoxy-2,2-dimethyl-1-propanoyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 3363015
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-(7-methoxy-2,2-dimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 5234750
ethyl 2-(1-butanoyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 4218985
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 (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 (2E)-5-phenyl-2-[2,2,6-trimethyl-1-(4-methylbenzoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate
CID 6275110
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-2,2-dimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2871253
dimethyl 2-(2,2,6-trimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 5186906
diethyl 2-[2,2,6-trimethyl-1-(2-phenylacetyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 3897266

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-hexanoyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
The IUPAC name of ethyl 2-(1-hexanoyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate (CID 4918345) is ethyl 2-(1-hexanoyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate.
What is the SMILES notation for ethyl 2-(1-hexanoyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
The canonical SMILES for ethyl 2-(1-hexanoyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate is CCCCCC(=O)N1c2ccc(OC)cc2C(=C2SC(C(=O)OCC)=C(c3ccccc3)S2)C(=S)C1(C)C.
What is the InChIKey of ethyl 2-(1-hexanoyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
The InChIKey is LXASEDYNDQKQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO4S3/c1-6-8-10-15-23(32)31-22-17-16-20(34-5)18-21(22)24(27(36)30(31,3)4)29-37-25(19-13-11-9-12-14-19)26(38-29)28(33)35-7-2/h9,11-14,16-18H,6-8,10,15H2,1-5H3.
What are the key properties of ethyl 2-(1-hexanoyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
ethyl 2-(1-hexanoyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate has a molecular weight of 567.80 g/mol, XLogP of 7.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hexanoyl-6-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 4918345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).