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

C30H28N6O4S2 — CID 21250229

IUPACethyl 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate
SMILES[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CC(=O)OCC)S(=O)(=O)c4cccc5cccnc45)ccc3n(C)c2=S)cc1
InChIInChI=1S/C30H28N6O4S2/c1-3-40-27(37)18-36(42(38,39)26-8-4-6-20-7-5-15-33-28(20)26)22-13-14-25-23(17-22)34-24(30(41)35(25)2)16-19-9-11-21(12-10-19)29(31)32/h4-15,17H,3,16,18H2,1-2H3,(H3,31,32)
InChIKeyVLRKVHAPAAASHM-UHFFFAOYSA-N
MW600.73 g/mol
LogP4.48
Rot. Bonds9

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

ethyl 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate (PubChem CID 21250229) has the molecular formula C30H28N6O4S2 and a molecular weight of 600.73 g/mol. Its IUPAC name is ethyl 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate
PubChem CID21250229
Molecular FormulaC30H28N6O4S2
Molecular Weight600.73 g/mol
Exact Mass600.16
IUPAC Nameethyl 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate
SMILES[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CC(=O)OCC)S(=O)(=O)c4cccc5cccnc45)ccc3n(C)c2=S)cc1
InChIInChI=1S/C30H28N6O4S2/c1-3-40-27(37)18-36(42(38,39)26-8-4-6-20-7-5-15-33-28(20)26)22-13-14-25-23(17-22)34-24(30(41)35(25)2)16-19-9-11-21(12-10-19)29(31)32/h4-15,17H,3,16,18H2,1-2H3,(H3,31,32)
InChIKeyVLRKVHAPAAASHM-UHFFFAOYSA-N
XLogP4.48
TPSA144.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.73
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate?
The IUPAC name of ethyl 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate (CID 21250229) is ethyl 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate?
The canonical SMILES for ethyl 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate is [H]/N=C(\N)c1ccc(Cc2nc3cc(N(CC(=O)OCC)S(=O)(=O)c4cccc5cccnc45)ccc3n(C)c2=S)cc1.
What is the InChIKey of ethyl 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate?
The InChIKey is VLRKVHAPAAASHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O4S2/c1-3-40-27(37)18-36(42(38,39)26-8-4-6-20-7-5-15-33-28(20)26)22-13-14-25-23(17-22)34-24(30(41)35(25)2)16-19-9-11-21(12-10-19)29(31)32/h4-15,17H,3,16,18H2,1-2H3,(H3,31,32).
What are the key properties of ethyl 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate?
ethyl 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate has a molecular weight of 600.73 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-sulfanylidenequinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate is sourced from PubChem (CID 21250229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).