N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide

C27H24N4O3S — CID 55381167

About N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide (PubChem CID 55381167) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
• PubChem CID: 55381167
• Molecular Formula: C27H24N4O3S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.16
• IUPAC Name: N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
• SMILES: O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)c1ccc(CN2C(=O)CCC2=O)cc1
• InChI: InChI=1S/C27H24N4O3S/c32-22-13-14-23(33)31(22)15-16-9-11-17(12-10-16)26(34)30-27-24(18-5-1-4-8-21(18)35-27)25-28-19-6-2-3-7-20(19)29-25/h2-3,6-7,9-12H,1,4-5,8,13-15H2,(H,28,29)(H,30,34)
• InChIKey: XFLWAAJPFXPNCG-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide?

The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide (CID 55381167) is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide.

What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide?

The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide is O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)c1ccc(CN2C(=O)CCC2=O)cc1.

What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide?

The InChIKey is XFLWAAJPFXPNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S/c32-22-13-14-23(33)31(22)15-16-9-11-17(12-10-16)26(34)30-27-24(18-5-1-4-8-21(18)35-27)25-28-19-6-2-3-7-20(19)29-25/h2-3,6-7,9-12H,1,4-5,8,13-15H2,(H,28,29)(H,30,34).

What are the key properties of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide?

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide has a molecular weight of 484.58 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 55381167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).