2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]acetamide

C17H21N3O3S — CID 99979307

About 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]acetamide

2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]acetamide (PubChem CID 99979307) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]acetamide
• PubChem CID: 99979307
• Molecular Formula: C17H21N3O3S
• Molecular Weight: 347.44 g/mol
• Exact Mass: 347.13
• IUPAC Name: 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]acetamide
• SMILES: CC(C)n1c(CNC(=O)C[C@H]2C=CS(=O)(=O)C2)nc2ccccc21
• InChI: InChI=1S/C17H21N3O3S/c1-12(2)20-15-6-4-3-5-14(15)19-16(20)10-18-17(21)9-13-7-8-24(22,23)11-13/h3-8,12-13H,9-11H2,1-2H3,(H,18,21)/t13-/m1/s1
• InChIKey: MDVRNMDBGIOUCN-CYBMUJFWSA-N
• XLogP: 2.18
• TPSA: 81.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.44
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]acetamide?

The IUPAC name of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]acetamide (CID 99979307) is 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]acetamide is CC(C)n1c(CNC(=O)C[C@H]2C=CS(=O)(=O)C2)nc2ccccc21.

What is the InChIKey of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]acetamide?

The InChIKey is MDVRNMDBGIOUCN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12(2)20-15-6-4-3-5-14(15)19-16(20)10-18-17(21)9-13-7-8-24(22,23)11-13/h3-8,12-13H,9-11H2,1-2H3,(H,18,21)/t13-/m1/s1.

What are the key properties of 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]acetamide?

2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]acetamide has a molecular weight of 347.44 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]acetamide is sourced from PubChem (CID 99979307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).