[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate

C21H23N3O6S — CID 55730905

IUPAC[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
SMILESCN(C)S(=O)(=O)c1ccc(COC(=O)CCc2nc3ccccc3c(=O)n2C2CC2)o1
InChIInChI=1S/C21H23N3O6S/c1-23(2)31(27,28)20-12-9-15(30-20)13-29-19(25)11-10-18-22-17-6-4-3-5-16(17)21(26)24(18)14-7-8-14/h3-6,9,12,14H,7-8,10-11,13H2,1-2H3
InChIKeyIFUDHRKLACYUFO-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.25
Rot. Bonds8

About [5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate

[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate (PubChem CID 55730905) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
PubChem CID55730905
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
SMILESCN(C)S(=O)(=O)c1ccc(COC(=O)CCc2nc3ccccc3c(=O)n2C2CC2)o1
InChIInChI=1S/C21H23N3O6S/c1-23(2)31(27,28)20-12-9-15(30-20)13-29-19(25)11-10-18-22-17-6-4-3-5-16(17)21(26)24(18)14-7-8-14/h3-6,9,12,14H,7-8,10-11,13H2,1-2H3
InChIKeyIFUDHRKLACYUFO-UHFFFAOYSA-N
XLogP2.25
TPSA111.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?
The IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate (CID 55730905) is [5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate.
What is the SMILES notation for [5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?
The canonical SMILES for [5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate is CN(C)S(=O)(=O)c1ccc(COC(=O)CCc2nc3ccccc3c(=O)n2C2CC2)o1.
What is the InChIKey of [5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?
The InChIKey is IFUDHRKLACYUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-23(2)31(27,28)20-12-9-15(30-20)13-29-19(25)11-10-18-22-17-6-4-3-5-16(17)21(26)24(18)14-7-8-14/h3-6,9,12,14H,7-8,10-11,13H2,1-2H3.
What are the key properties of [5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate?
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate has a molecular weight of 445.50 g/mol, XLogP of 2.25, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)furan-2-yl]methyl 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate is sourced from PubChem (CID 55730905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).