3-bromo-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide

C26H25BrN4O5S — CID 17232871

About 3-bromo-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide

3-bromo-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 17232871) has the molecular formula C26H25BrN4O5S and a molecular weight of 585.48 g/mol. Its IUPAC name is 3-bromo-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
• PubChem CID: 17232871
• Molecular Formula: C26H25BrN4O5S
• Molecular Weight: 585.48 g/mol
• Exact Mass: 584.07
• IUPAC Name: 3-bromo-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
• SMILES: O=C(NC(=S)NNC(=O)C1CC(=O)N(Cc2ccco2)C1)c1ccc(OCCc2ccccc2)c(Br)c1
• InChI: InChI=1S/C26H25BrN4O5S/c27-21-13-18(8-9-22(21)36-12-10-17-5-2-1-3-6-17)24(33)28-26(37)30-29-25(34)19-14-23(32)31(15-19)16-20-7-4-11-35-20/h1-9,11,13,19H,10,12,14-16H2,(H,29,34)(H2,28,30,33,37)
• InChIKey: GMIXPOPZNBEZBV-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 112.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.48
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?

The IUPAC name of 3-bromo-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 17232871) is 3-bromo-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide.

What is the SMILES notation for 3-bromo-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?

The canonical SMILES for 3-bromo-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide is O=C(NC(=S)NNC(=O)C1CC(=O)N(Cc2ccco2)C1)c1ccc(OCCc2ccccc2)c(Br)c1.

What is the InChIKey of 3-bromo-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?

The InChIKey is GMIXPOPZNBEZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O5S/c27-21-13-18(8-9-22(21)36-12-10-17-5-2-1-3-6-17)24(33)28-26(37)30-29-25(34)19-14-23(32)31(15-19)16-20-7-4-11-35-20/h1-9,11,13,19H,10,12,14-16H2,(H,29,34)(H2,28,30,33,37).

What are the key properties of 3-bromo-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?

3-bromo-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 585.48 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17232871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).