2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C17H20N6O5S3 — CID 20865974

About 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 20865974) has the molecular formula C17H20N6O5S3 and a molecular weight of 484.59 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 20865974
• Molecular Formula: C17H20N6O5S3
• Molecular Weight: 484.59 g/mol
• Exact Mass: 484.07
• IUPAC Name: 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: CCSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)s1
• InChI: InChI=1S/C17H20N6O5S3/c1-5-29-16-20-19-15(30-16)18-13(24)9-21(2)31(27,28)10-6-7-12-11(8-10)14(25)23(4)17(26)22(12)3/h6-8H,5,9H2,1-4H3,(H,18,19,24)
• InChIKey: GTBFPYITFGLEQP-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 136.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.59
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 20865974) is 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)s1.

What is the InChIKey of 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is GTBFPYITFGLEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O5S3/c1-5-29-16-20-19-15(30-16)18-13(24)9-21(2)31(27,28)10-6-7-12-11(8-10)14(25)23(4)17(26)22(12)3/h6-8H,5,9H2,1-4H3,(H,18,19,24).

What are the key properties of 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 484.59 g/mol, XLogP of 0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 20865974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).