N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C23H27N3O5S2 — CID 16510989

About N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 16510989) has the molecular formula C23H27N3O5S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• PubChem CID: 16510989
• Molecular Formula: C23H27N3O5S2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.14
• IUPAC Name: N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• SMILES: CCC(C)N(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H27N3O5S2/c1-3-16(2)26(17-10-12-33(29,30)15-17)21(27)14-32-23-24-20-9-5-4-8-19(20)22(28)25(23)13-18-7-6-11-31-18/h4-9,11,16-17H,3,10,12-15H2,1-2H3
• InChIKey: YXYGSAFHMHZGRJ-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 102.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The IUPAC name of N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 16510989) is N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The canonical SMILES for N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CCC(C)N(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1)C1CCS(=O)(=O)C1.

What is the InChIKey of N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The InChIKey is YXYGSAFHMHZGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S2/c1-3-16(2)26(17-10-12-33(29,30)15-17)21(27)14-32-23-24-20-9-5-4-8-19(20)22(28)25(23)13-18-7-6-11-31-18/h4-9,11,16-17H,3,10,12-15H2,1-2H3.

What are the key properties of N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 489.62 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 16510989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).