2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl (5-methyl-2-sulfamoylthiophen-3-yl) carbonate

C26H27N3O9S2 — CID 175716467

IUPAC2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl (5-methyl-2-sulfamoylthiophen-3-yl) carbonate
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCOC(=O)Oc4cc(C)sc4S(N)(=O)=O)c(C)c3)nc2c1
InChIInChI=1S/C26H27N3O9S2/c1-13-8-16(23-28-18-11-17(34-4)12-19(35-5)21(18)24(30)29-23)9-14(2)22(13)36-6-7-37-26(31)38-20-10-15(3)39-25(20)40(27,32)33/h8-12H,6-7H2,1-5H3,(H2,27,32,33)(H,28,29,30)
InChIKeyIMJXUAKCZITHEZ-UHFFFAOYSA-N
MW589.65 g/mol
LogP3.84
Rot. Bonds9

About 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl (5-methyl-2-sulfamoylthiophen-3-yl) carbonate

2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl (5-methyl-2-sulfamoylthiophen-3-yl) carbonate (PubChem CID 175716467) has the molecular formula C26H27N3O9S2 and a molecular weight of 589.65 g/mol. Its IUPAC name is 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl (5-methyl-2-sulfamoylthiophen-3-yl) carbonate.

Molecular Properties

Compound Name2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl (5-methyl-2-sulfamoylthiophen-3-yl) carbonate
PubChem CID175716467
Molecular FormulaC26H27N3O9S2
Molecular Weight589.65 g/mol
Exact Mass589.12
IUPAC Name2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl (5-methyl-2-sulfamoylthiophen-3-yl) carbonate
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCOC(=O)Oc4cc(C)sc4S(N)(=O)=O)c(C)c3)nc2c1
InChIInChI=1S/C26H27N3O9S2/c1-13-8-16(23-28-18-11-17(34-4)12-19(35-5)21(18)24(30)29-23)9-14(2)22(13)36-6-7-37-26(31)38-20-10-15(3)39-25(20)40(27,32)33/h8-12H,6-7H2,1-5H3,(H2,27,32,33)(H,28,29,30)
InChIKeyIMJXUAKCZITHEZ-UHFFFAOYSA-N
XLogP3.84
TPSA169.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.65
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl (5-methyl-2-sulfamoylthiophen-3-yl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl (5-methyl-2-sulfamoylthiophen-3-yl) carbonate?
The IUPAC name of 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl (5-methyl-2-sulfamoylthiophen-3-yl) carbonate (CID 175716467) is 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl (5-methyl-2-sulfamoylthiophen-3-yl) carbonate.
What is the SMILES notation for 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl (5-methyl-2-sulfamoylthiophen-3-yl) carbonate?
The canonical SMILES for 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl (5-methyl-2-sulfamoylthiophen-3-yl) carbonate is COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCOC(=O)Oc4cc(C)sc4S(N)(=O)=O)c(C)c3)nc2c1.
What is the InChIKey of 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl (5-methyl-2-sulfamoylthiophen-3-yl) carbonate?
The InChIKey is IMJXUAKCZITHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O9S2/c1-13-8-16(23-28-18-11-17(34-4)12-19(35-5)21(18)24(30)29-23)9-14(2)22(13)36-6-7-37-26(31)38-20-10-15(3)39-25(20)40(27,32)33/h8-12H,6-7H2,1-5H3,(H2,27,32,33)(H,28,29,30).
What are the key properties of 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl (5-methyl-2-sulfamoylthiophen-3-yl) carbonate?
2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl (5-methyl-2-sulfamoylthiophen-3-yl) carbonate has a molecular weight of 589.65 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]ethyl (5-methyl-2-sulfamoylthiophen-3-yl) carbonate is sourced from PubChem (CID 175716467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).