ethyl 2-[2-(imidazo[1,2-a]pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]-5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxoquinazoline-6-carboxylate

C32H32N6O9S — CID 71746966

IUPACethyl 2-[2-(imidazo[1,2-a]pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]-5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxoquinazoline-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2nc(COC(=O)NCCOC(=O)c3cn4ccccc4n3)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C
InChIInChI=1S/C32H32N6O9S/c1-5-45-31(41)27-19(2)16-21-28(20(27)3)29(39)38(23-10-6-7-11-24(23)48(43,44)33-4)26(35-21)18-47-32(42)34-13-15-46-30(40)22-17-37-14-9-8-12-25(37)36-22/h6-12,14,16-17,33H,5,13,15,18H2,1-4H3,(H,34,42)
InChIKeyFWOPJGIYPJUPRO-UHFFFAOYSA-N
MW676.71 g/mol
LogP2.82
Rot. Bonds11

About ethyl 2-[2-(imidazo[1,2-a]pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]-5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxoquinazoline-6-carboxylate

ethyl 2-[2-(imidazo[1,2-a]pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]-5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxoquinazoline-6-carboxylate (PubChem CID 71746966) has the molecular formula C32H32N6O9S and a molecular weight of 676.71 g/mol. Its IUPAC name is ethyl 2-[2-(imidazo[1,2-a]pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]-5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxoquinazoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(imidazo[1,2-a]pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]-5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxoquinazoline-6-carboxylate
PubChem CID71746966
Molecular FormulaC32H32N6O9S
Molecular Weight676.71 g/mol
Exact Mass676.20
IUPAC Nameethyl 2-[2-(imidazo[1,2-a]pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]-5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxoquinazoline-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2nc(COC(=O)NCCOC(=O)c3cn4ccccc4n3)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C
InChIInChI=1S/C32H32N6O9S/c1-5-45-31(41)27-19(2)16-21-28(20(27)3)29(39)38(23-10-6-7-11-24(23)48(43,44)33-4)26(35-21)18-47-32(42)34-13-15-46-30(40)22-17-37-14-9-8-12-25(37)36-22/h6-12,14,16-17,33H,5,13,15,18H2,1-4H3,(H,34,42)
InChIKeyFWOPJGIYPJUPRO-UHFFFAOYSA-N
XLogP2.82
TPSA189.29 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.71
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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 2-[2-(imidazo[1,2-a]pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]-5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxoquinazoline-6-carboxylate?
The IUPAC name of ethyl 2-[2-(imidazo[1,2-a]pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]-5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxoquinazoline-6-carboxylate (CID 71746966) is ethyl 2-[2-(imidazo[1,2-a]pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]-5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxoquinazoline-6-carboxylate.
What is the SMILES notation for ethyl 2-[2-(imidazo[1,2-a]pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]-5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxoquinazoline-6-carboxylate?
The canonical SMILES for ethyl 2-[2-(imidazo[1,2-a]pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]-5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxoquinazoline-6-carboxylate is CCOC(=O)c1c(C)cc2nc(COC(=O)NCCOC(=O)c3cn4ccccc4n3)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C.
What is the InChIKey of ethyl 2-[2-(imidazo[1,2-a]pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]-5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxoquinazoline-6-carboxylate?
The InChIKey is FWOPJGIYPJUPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O9S/c1-5-45-31(41)27-19(2)16-21-28(20(27)3)29(39)38(23-10-6-7-11-24(23)48(43,44)33-4)26(35-21)18-47-32(42)34-13-15-46-30(40)22-17-37-14-9-8-12-25(37)36-22/h6-12,14,16-17,33H,5,13,15,18H2,1-4H3,(H,34,42).
What are the key properties of ethyl 2-[2-(imidazo[1,2-a]pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]-5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxoquinazoline-6-carboxylate?
ethyl 2-[2-(imidazo[1,2-a]pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]-5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxoquinazoline-6-carboxylate has a molecular weight of 676.71 g/mol, XLogP of 2.82, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(imidazo[1,2-a]pyridine-2-carbonyloxy)ethylcarbamoyloxymethyl]-5,7-dimethyl-3-[2-(methylsulfamoyl)phenyl]-4-oxoquinazoline-6-carboxylate is sourced from PubChem (CID 71746966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).