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

C19H24N4O3S — CID 4881599

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

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 4881599) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
• PubChem CID: 4881599
• Molecular Formula: C19H24N4O3S
• Molecular Weight: 388.49 g/mol
• Exact Mass: 388.16
• IUPAC Name: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
• SMILES: CC(C)CC1NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CCC(C)C3)C1=O
• InChI: InChI=1S/C19H24N4O3S/c1-10(2)6-14-18(25)23(19(26)21-14)9-16(24)22-17-13(8-20)12-5-4-11(3)7-15(12)27-17/h10-11,14H,4-7,9H2,1-3H3,(H,21,26)(H,22,24)
• InChIKey: WIOJBELUUQETMH-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 102.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.49
LogP ≤ 5	2.65
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-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide?

The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide (CID 4881599) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide.

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

The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide is CC(C)CC1NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CCC(C)C3)C1=O.

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

The InChIKey is WIOJBELUUQETMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-10(2)6-14-18(25)23(19(26)21-14)9-16(24)22-17-13(8-20)12-5-4-11(3)7-15(12)27-17/h10-11,14H,4-7,9H2,1-3H3,(H,21,26)(H,22,24).

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

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 388.49 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 4881599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).