methyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate

C25H23NO3S3 — CID 3364332

IUPACmethyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)SC(=C2C(=S)C(C)(C)N(C(C)=O)c3cc(C)ccc32)S1
InChIInChI=1S/C25H23NO3S3/c1-14-11-12-17-18(13-14)26(15(2)27)25(3,4)22(30)19(17)24-31-20(16-9-7-6-8-10-16)21(32-24)23(28)29-5/h6-13H,1-5H3
InChIKeyRGOSDTMWVFMBRF-UHFFFAOYSA-N
MW481.66 g/mol
LogP6.20
Rot. Bonds2

About methyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate

methyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate (PubChem CID 3364332) has the molecular formula C25H23NO3S3 and a molecular weight of 481.66 g/mol. Its IUPAC name is methyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
PubChem CID3364332
Molecular FormulaC25H23NO3S3
Molecular Weight481.66 g/mol
Exact Mass481.08
IUPAC Namemethyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)SC(=C2C(=S)C(C)(C)N(C(C)=O)c3cc(C)ccc32)S1
InChIInChI=1S/C25H23NO3S3/c1-14-11-12-17-18(13-14)26(15(2)27)25(3,4)22(30)19(17)24-31-20(16-9-7-6-8-10-16)21(32-24)23(28)29-5/h6-13H,1-5H3
InChIKeyRGOSDTMWVFMBRF-UHFFFAOYSA-N
XLogP6.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 56.20
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate (CID 3364332) is methyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate is COC(=O)C1=C(c2ccccc2)SC(=C2C(=S)C(C)(C)N(C(C)=O)c3cc(C)ccc32)S1.
What is the InChIKey of methyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
The InChIKey is RGOSDTMWVFMBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3S3/c1-14-11-12-17-18(13-14)26(15(2)27)25(3,4)22(30)19(17)24-31-20(16-9-7-6-8-10-16)21(32-24)23(28)29-5/h6-13H,1-5H3.
What are the key properties of methyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate?
methyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate has a molecular weight of 481.66 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-acetyl-2,2,7-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 3364332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).