ethyl 5-phenyl-2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4-carboxylate

C24H23NO2S3 — CID 3535080

IUPACethyl 5-phenyl-2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)SC(=C2C(=S)C(C)(C)Nc3cc(C)ccc32)S1
InChIInChI=1S/C24H23NO2S3/c1-5-27-22(26)20-19(15-9-7-6-8-10-15)29-23(30-20)18-16-12-11-14(2)13-17(16)25-24(3,4)21(18)28/h6-13,25H,5H2,1-4H3
InChIKeyNNHBWXPQVORCGW-UHFFFAOYSA-N
MW453.65 g/mol
LogP6.65
Rot. Bonds3

About ethyl 5-phenyl-2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4-carboxylate

ethyl 5-phenyl-2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4-carboxylate (PubChem CID 3535080) has the molecular formula C24H23NO2S3 and a molecular weight of 453.65 g/mol. Its IUPAC name is ethyl 5-phenyl-2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4-carboxylate
PubChem CID3535080
Molecular FormulaC24H23NO2S3
Molecular Weight453.65 g/mol
Exact Mass453.09
IUPAC Nameethyl 5-phenyl-2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)SC(=C2C(=S)C(C)(C)Nc3cc(C)ccc32)S1
InChIInChI=1S/C24H23NO2S3/c1-5-27-22(26)20-19(15-9-7-6-8-10-15)29-23(30-20)18-16-12-11-14(2)13-17(16)25-24(3,4)21(18)28/h6-13,25H,5H2,1-4H3
InChIKeyNNHBWXPQVORCGW-UHFFFAOYSA-N
XLogP6.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 56.65
H-Bond Donors ≤ 51
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 ethyl 5-phenyl-2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4-carboxylate?
The IUPAC name of ethyl 5-phenyl-2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4-carboxylate (CID 3535080) is ethyl 5-phenyl-2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4-carboxylate?
The canonical SMILES for ethyl 5-phenyl-2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4-carboxylate is CCOC(=O)C1=C(c2ccccc2)SC(=C2C(=S)C(C)(C)Nc3cc(C)ccc32)S1.
What is the InChIKey of ethyl 5-phenyl-2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4-carboxylate?
The InChIKey is NNHBWXPQVORCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2S3/c1-5-27-22(26)20-19(15-9-7-6-8-10-15)29-23(30-20)18-16-12-11-14(2)13-17(16)25-24(3,4)21(18)28/h6-13,25H,5H2,1-4H3.
What are the key properties of ethyl 5-phenyl-2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4-carboxylate?
ethyl 5-phenyl-2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4-carboxylate has a molecular weight of 453.65 g/mol, XLogP of 6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-2-(2,2,7-trimethyl-3-sulfanylidene-1H-quinolin-4-ylidene)-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 3535080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).