2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide

C20H20BrN3O5S2 — CID 2440274

About 2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide

2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 2440274) has the molecular formula C20H20BrN3O5S2 and a molecular weight of 526.43 g/mol. Its IUPAC name is 2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
• PubChem CID: 2440274
• Molecular Formula: C20H20BrN3O5S2
• Molecular Weight: 526.43 g/mol
• Exact Mass: 525.00
• IUPAC Name: 2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
• SMILES: CN(C(=O)CSc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1)[C@@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H20BrN3O5S2/c1-23(14-6-8-31(27,28)12-14)18(25)11-30-20-22-17-5-4-13(21)9-16(17)19(26)24(20)10-15-3-2-7-29-15/h2-5,7,9,14H,6,8,10-12H2,1H3/t14-/m1/s1
• InChIKey: YGNVWLHDAQDCLN-CQSZACIVSA-N
• XLogP: 2.54
• TPSA: 102.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.43
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?

The IUPAC name of 2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide (CID 2440274) is 2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

What is the SMILES notation for 2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?

The canonical SMILES for 2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide is CN(C(=O)CSc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1)[C@@H]1CCS(=O)(=O)C1.

What is the InChIKey of 2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?

The InChIKey is YGNVWLHDAQDCLN-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20BrN3O5S2/c1-23(14-6-8-31(27,28)12-14)18(25)11-30-20-22-17-5-4-13(21)9-16(17)19(26)24(20)10-15-3-2-7-29-15/h2-5,7,9,14H,6,8,10-12H2,1H3/t14-/m1/s1.

What are the key properties of 2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?

2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 526.43 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 2440274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).