N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide

C21H19FN4O3S — CID 55435801

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 55435801) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
• PubChem CID: 55435801
• Molecular Formula: C21H19FN4O3S
• Molecular Weight: 426.47 g/mol
• Exact Mass: 426.12
• IUPAC Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
• SMILES: CC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CCCC3)C1=O
• InChI: InChI=1S/C21H19FN4O3S/c1-21(12-6-8-13(22)9-7-12)19(28)26(20(29)25-21)11-17(27)24-18-15(10-23)14-4-2-3-5-16(14)30-18/h6-9H,2-5,11H2,1H3,(H,24,27)(H,25,29)
• InChIKey: VZWNTCVXEPUJMP-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 102.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.47
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?

The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (CID 55435801) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.

What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?

The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is CC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CCCC3)C1=O.

What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?

The InChIKey is VZWNTCVXEPUJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-21(12-6-8-13(22)9-7-12)19(28)26(20(29)25-21)11-17(27)24-18-15(10-23)14-4-2-3-5-16(14)30-18/h6-9H,2-5,11H2,1H3,(H,24,27)(H,25,29).

What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 426.47 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 55435801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).