2-(3-benzyl-6-methoxy-4-oxoquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide

C24H22N4O5S2 — CID 118714990

IUPAC2-(3-benzyl-6-methoxy-4-oxoquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
SMILESCOc1ccc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3)c(=O)c2c1
InChIInChI=1S/C24H22N4O5S2/c1-33-18-9-12-21-20(13-18)23(30)28(14-16-5-3-2-4-6-16)24(27-21)34-15-22(29)26-17-7-10-19(11-8-17)35(25,31)32/h2-13H,14-15H2,1H3,(H,26,29)(H2,25,31,32)
InChIKeyKOHVUFMOGBQGDW-UHFFFAOYSA-N
MW510.60 g/mol
LogP2.83
Rot. Bonds8

About 2-(3-benzyl-6-methoxy-4-oxoquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide

2-(3-benzyl-6-methoxy-4-oxoquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide (PubChem CID 118714990) has the molecular formula C24H22N4O5S2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-(3-benzyl-6-methoxy-4-oxoquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-benzyl-6-methoxy-4-oxoquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
PubChem CID118714990
Molecular FormulaC24H22N4O5S2
Molecular Weight510.60 g/mol
Exact Mass510.10
IUPAC Name2-(3-benzyl-6-methoxy-4-oxoquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
SMILESCOc1ccc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3)c(=O)c2c1
InChIInChI=1S/C24H22N4O5S2/c1-33-18-9-12-21-20(13-18)23(30)28(14-16-5-3-2-4-6-16)24(27-21)34-15-22(29)26-17-7-10-19(11-8-17)35(25,31)32/h2-13H,14-15H2,1H3,(H,26,29)(H2,25,31,32)
InChIKeyKOHVUFMOGBQGDW-UHFFFAOYSA-N
XLogP2.83
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-6-methoxy-4-oxoquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-(3-benzyl-6-methoxy-4-oxoquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide (CID 118714990) is 2-(3-benzyl-6-methoxy-4-oxoquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-(3-benzyl-6-methoxy-4-oxoquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-(3-benzyl-6-methoxy-4-oxoquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide is COc1ccc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3)c(=O)c2c1.
What is the InChIKey of 2-(3-benzyl-6-methoxy-4-oxoquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is KOHVUFMOGBQGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S2/c1-33-18-9-12-21-20(13-18)23(30)28(14-16-5-3-2-4-6-16)24(27-21)34-15-22(29)26-17-7-10-19(11-8-17)35(25,31)32/h2-13H,14-15H2,1H3,(H,26,29)(H2,25,31,32).
What are the key properties of 2-(3-benzyl-6-methoxy-4-oxoquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide?
2-(3-benzyl-6-methoxy-4-oxoquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 510.60 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-6-methoxy-4-oxoquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 118714990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).