ethyl 5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxo-2-[2-(pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]quinazoline-6-carboxylate

C30H31N5O9S — CID 71745870

IUPACethyl 5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxo-2-[2-(pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]quinazoline-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2nc(COC(=O)NCCOC(=O)c3ccccn3)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C
InChIInChI=1S/C30H31N5O9S/c1-5-42-29(38)25-18(2)16-21-26(19(25)3)27(36)35(22-11-6-7-12-23(22)45(40,41)31-4)24(34-21)17-44-30(39)33-14-15-43-28(37)20-10-8-9-13-32-20/h6-13,16,31H,5,14-15,17H2,1-4H3,(H,33,39)
InChIKeyJIAJSAIEWRZNLB-UHFFFAOYSA-N
MW637.67 g/mol
LogP2.57
Rot. Bonds11

About ethyl 5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxo-2-[2-(pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]quinazoline-6-carboxylate

ethyl 5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxo-2-[2-(pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]quinazoline-6-carboxylate (PubChem CID 71745870) has the molecular formula C30H31N5O9S and a molecular weight of 637.67 g/mol. Its IUPAC name is ethyl 5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxo-2-[2-(pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]quinazoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxo-2-[2-(pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]quinazoline-6-carboxylate
PubChem CID71745870
Molecular FormulaC30H31N5O9S
Molecular Weight637.67 g/mol
Exact Mass637.18
IUPAC Nameethyl 5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxo-2-[2-(pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]quinazoline-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2nc(COC(=O)NCCOC(=O)c3ccccn3)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C
InChIInChI=1S/C30H31N5O9S/c1-5-42-29(38)25-18(2)16-21-26(19(25)3)27(36)35(22-11-6-7-12-23(22)45(40,41)31-4)24(34-21)17-44-30(39)33-14-15-43-28(37)20-10-8-9-13-32-20/h6-13,16,31H,5,14-15,17H2,1-4H3,(H,33,39)
InChIKeyJIAJSAIEWRZNLB-UHFFFAOYSA-N
XLogP2.57
TPSA184.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.67
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxo-2-[2-(pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]quinazoline-6-carboxylate?
The IUPAC name of ethyl 5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxo-2-[2-(pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]quinazoline-6-carboxylate (CID 71745870) is ethyl 5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxo-2-[2-(pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]quinazoline-6-carboxylate.
What is the SMILES notation for ethyl 5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxo-2-[2-(pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]quinazoline-6-carboxylate?
The canonical SMILES for ethyl 5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxo-2-[2-(pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]quinazoline-6-carboxylate is CCOC(=O)c1c(C)cc2nc(COC(=O)NCCOC(=O)c3ccccn3)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C.
What is the InChIKey of ethyl 5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxo-2-[2-(pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]quinazoline-6-carboxylate?
The InChIKey is JIAJSAIEWRZNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O9S/c1-5-42-29(38)25-18(2)16-21-26(19(25)3)27(36)35(22-11-6-7-12-23(22)45(40,41)31-4)24(34-21)17-44-30(39)33-14-15-43-28(37)20-10-8-9-13-32-20/h6-13,16,31H,5,14-15,17H2,1-4H3,(H,33,39).
What are the key properties of ethyl 5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxo-2-[2-(pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]quinazoline-6-carboxylate?
ethyl 5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxo-2-[2-(pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]quinazoline-6-carboxylate has a molecular weight of 637.67 g/mol, XLogP of 2.57, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxo-2-[2-(pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]quinazoline-6-carboxylate is sourced from PubChem (CID 71745870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).