3-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide

C16H16N6O7S2 — CID 46257550

About 3-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide

3-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide (PubChem CID 46257550) has the molecular formula C16H16N6O7S2 and a molecular weight of 468.47 g/mol. Its IUPAC name is 3-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide
• PubChem CID: 46257550
• Molecular Formula: C16H16N6O7S2
• Molecular Weight: 468.47 g/mol
• Exact Mass: 468.05
• IUPAC Name: 3-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide
• SMILES: Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)Nc3ncc([N+](=O)[O-])s3)ccc2n(C)c1=O
• InChI: InChI=1S/C16H16N6O7S2/c1-20-11-4-3-9(7-10(11)14(24)21(2)16(20)25)31(28,29)18-6-5-12(23)19-15-17-8-13(30-15)22(26)27/h3-4,7-8,18H,5-6H2,1-2H3,(H,17,19,23)
• InChIKey: MSIQWLLUBRAZFF-UHFFFAOYSA-N
• XLogP: -0.09
• TPSA: 175.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.47
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide?

The IUPAC name of 3-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide (CID 46257550) is 3-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for 3-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide?

The canonical SMILES for 3-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide is Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)Nc3ncc([N+](=O)[O-])s3)ccc2n(C)c1=O.

What is the InChIKey of 3-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide?

The InChIKey is MSIQWLLUBRAZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O7S2/c1-20-11-4-3-9(7-10(11)14(24)21(2)16(20)25)31(28,29)18-6-5-12(23)19-15-17-8-13(30-15)22(26)27/h3-4,7-8,18H,5-6H2,1-2H3,(H,17,19,23).

What are the key properties of 3-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide?

3-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide has a molecular weight of 468.47 g/mol, XLogP of -0.09, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 46257550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).