2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide

C22H17BrN4O2S2 — CID 4507971

About 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide

2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide (PubChem CID 4507971) has the molecular formula C22H17BrN4O2S2 and a molecular weight of 513.44 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
• PubChem CID: 4507971
• Molecular Formula: C22H17BrN4O2S2
• Molecular Weight: 513.44 g/mol
• Exact Mass: 512.00
• IUPAC Name: 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
• SMILES: Cc1ccsc1C=NNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
• InChI: InChI=1S/C22H17BrN4O2S2/c1-14-10-11-30-19(14)12-24-26-20(28)13-31-22-25-18-5-3-2-4-17(18)21(29)27(22)16-8-6-15(23)7-9-16/h2-12H,13H2,1H3,(H,26,28)
• InChIKey: LUDXVPAMBFUUDI-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 76.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.44
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide?

The IUPAC name of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide (CID 4507971) is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide?

The canonical SMILES for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide is Cc1ccsc1C=NNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1.

What is the InChIKey of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide?

The InChIKey is LUDXVPAMBFUUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4O2S2/c1-14-10-11-30-19(14)12-24-26-20(28)13-31-22-25-18-5-3-2-4-17(18)21(29)27(22)16-8-6-15(23)7-9-16/h2-12H,13H2,1H3,(H,26,28).

What are the key properties of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide?

2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide has a molecular weight of 513.44 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 4507971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).