2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide

C21H20N6O4S3 — CID 25035613

About 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide

2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide (PubChem CID 25035613) has the molecular formula C21H20N6O4S3 and a molecular weight of 516.63 g/mol. Its IUPAC name is 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
• PubChem CID: 25035613
• Molecular Formula: C21H20N6O4S3
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.07
• IUPAC Name: 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
• SMILES: Cc1nnc(NS(=O)(=O)c2ccc(NC(=O)C(C)Sc3nc4ccccc4c(=O)n3C)cc2)s1
• InChI: InChI=1S/C21H20N6O4S3/c1-12(32-21-23-17-7-5-4-6-16(17)19(29)27(21)3)18(28)22-14-8-10-15(11-9-14)34(30,31)26-20-25-24-13(2)33-20/h4-12H,1-3H3,(H,22,28)(H,25,26)
• InChIKey: IMYWKRXUOZCIRX-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 135.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide?

The IUPAC name of 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide (CID 25035613) is 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide.

What is the SMILES notation for 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide?

The canonical SMILES for 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide is Cc1nnc(NS(=O)(=O)c2ccc(NC(=O)C(C)Sc3nc4ccccc4c(=O)n3C)cc2)s1.

What is the InChIKey of 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide?

The InChIKey is IMYWKRXUOZCIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4S3/c1-12(32-21-23-17-7-5-4-6-16(17)19(29)27(21)3)18(28)22-14-8-10-15(11-9-14)34(30,31)26-20-25-24-13(2)33-20/h4-12H,1-3H3,(H,22,28)(H,25,26).

What are the key properties of 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide?

2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide has a molecular weight of 516.63 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 25035613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).