2-(6-methyl-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide

C20H20N4O4S2 — CID 118714987

IUPAC2-(6-methyl-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccc(C)cc2c1=O
InChIInChI=1S/C20H20N4O4S2/c1-3-10-24-19(26)16-11-13(2)4-9-17(16)23-20(24)29-12-18(25)22-14-5-7-15(8-6-14)30(21,27)28/h3-9,11H,1,10,12H2,2H3,(H,22,25)(H2,21,27,28)
InChIKeyNYFVHWIDFHODBK-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.27
Rot. Bonds7

About 2-(6-methyl-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide

2-(6-methyl-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide (PubChem CID 118714987) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-(6-methyl-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-(6-methyl-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
PubChem CID118714987
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC Name2-(6-methyl-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccc(C)cc2c1=O
InChIInChI=1S/C20H20N4O4S2/c1-3-10-24-19(26)16-11-13(2)4-9-17(16)23-20(24)29-12-18(25)22-14-5-7-15(8-6-14)30(21,27)28/h3-9,11H,1,10,12H2,2H3,(H,22,25)(H2,21,27,28)
InChIKeyNYFVHWIDFHODBK-UHFFFAOYSA-N
XLogP2.27
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-(6-methyl-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide (CID 118714987) is 2-(6-methyl-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-(6-methyl-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-(6-methyl-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccc(C)cc2c1=O.
What is the InChIKey of 2-(6-methyl-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is NYFVHWIDFHODBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-3-10-24-19(26)16-11-13(2)4-9-17(16)23-20(24)29-12-18(25)22-14-5-7-15(8-6-14)30(21,27)28/h3-9,11H,1,10,12H2,2H3,(H,22,25)(H2,21,27,28).
What are the key properties of 2-(6-methyl-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide?
2-(6-methyl-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 444.54 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 118714987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).