ethyl 2-[[3-[(4-cyanophenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate

C30H25N5O4S2 — CID 21250520

IUPACethyl 2-[[3-[(4-cyanophenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate
SMILESCCOC(=O)CN(c1ccc2c(c1)nc(Cc1ccc(C#N)cc1)c(=S)n2C)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C30H25N5O4S2/c1-3-39-28(36)19-35(41(37,38)27-8-4-6-22-7-5-15-32-29(22)27)23-13-14-26-24(17-23)33-25(30(40)34(26)2)16-20-9-11-21(18-31)12-10-20/h4-15,17H,3,16,19H2,1-2H3
InChIKeyBHRGIJSNFNRHDF-UHFFFAOYSA-N
MW583.70 g/mol
LogP5.07
Rot. Bonds8

About ethyl 2-[[3-[(4-cyanophenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate

ethyl 2-[[3-[(4-cyanophenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate (PubChem CID 21250520) has the molecular formula C30H25N5O4S2 and a molecular weight of 583.70 g/mol. Its IUPAC name is ethyl 2-[[3-[(4-cyanophenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[(4-cyanophenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate
PubChem CID21250520
Molecular FormulaC30H25N5O4S2
Molecular Weight583.70 g/mol
Exact Mass583.13
IUPAC Nameethyl 2-[[3-[(4-cyanophenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate
SMILESCCOC(=O)CN(c1ccc2c(c1)nc(Cc1ccc(C#N)cc1)c(=S)n2C)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C30H25N5O4S2/c1-3-39-28(36)19-35(41(37,38)27-8-4-6-22-7-5-15-32-29(22)27)23-13-14-26-24(17-23)33-25(30(40)34(26)2)16-20-9-11-21(18-31)12-10-20/h4-15,17H,3,16,19H2,1-2H3
InChIKeyBHRGIJSNFNRHDF-UHFFFAOYSA-N
XLogP5.07
TPSA118.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(4-cyanophenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate?
The IUPAC name of ethyl 2-[[3-[(4-cyanophenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate (CID 21250520) is ethyl 2-[[3-[(4-cyanophenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[[3-[(4-cyanophenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate?
The canonical SMILES for ethyl 2-[[3-[(4-cyanophenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate is CCOC(=O)CN(c1ccc2c(c1)nc(Cc1ccc(C#N)cc1)c(=S)n2C)S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of ethyl 2-[[3-[(4-cyanophenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate?
The InChIKey is BHRGIJSNFNRHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O4S2/c1-3-39-28(36)19-35(41(37,38)27-8-4-6-22-7-5-15-32-29(22)27)23-13-14-26-24(17-23)33-25(30(40)34(26)2)16-20-9-11-21(18-31)12-10-20/h4-15,17H,3,16,19H2,1-2H3.
What are the key properties of ethyl 2-[[3-[(4-cyanophenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate?
ethyl 2-[[3-[(4-cyanophenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate has a molecular weight of 583.70 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(4-cyanophenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate is sourced from PubChem (CID 21250520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).