2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C21H23N3O6S — CID 41119118

About 2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 41119118) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
• PubChem CID: 41119118
• Molecular Formula: C21H23N3O6S
• Molecular Weight: 445.50 g/mol
• Exact Mass: 445.13
• IUPAC Name: 2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
• SMILES: C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)C1=O
• InChI: InChI=1S/C21H23N3O6S/c1-21(17-10-13-4-2-3-5-16(13)30-17)19(26)23(20(27)22-21)11-18(25)24(14-6-7-14)15-8-9-31(28,29)12-15/h2-5,10,14-15H,6-9,11-12H2,1H3,(H,22,27)/t15-,21+/m1/s1
• InChIKey: QICKTKYPIMHBIM-VFNWGFHPSA-N
• XLogP: 1.38
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.50
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?

The IUPAC name of 2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 41119118) is 2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

What is the SMILES notation for 2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?

The canonical SMILES for 2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)C1=O.

What is the InChIKey of 2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?

The InChIKey is QICKTKYPIMHBIM-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-21(17-10-13-4-2-3-5-16(13)30-17)19(26)23(20(27)22-21)11-18(25)24(14-6-7-14)15-8-9-31(28,29)12-15/h2-5,10,14-15H,6-9,11-12H2,1H3,(H,22,27)/t15-,21+/m1/s1.

What are the key properties of 2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?

2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 445.50 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 41119118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).