N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide

C21H20FN3O2S — CID 40633937

About N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 40633937) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
• PubChem CID: 40633937
• Molecular Formula: C21H20FN3O2S
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.13
• IUPAC Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
• SMILES: CSCC[C@H](NC(=O)c1oc2c(F)cccc2c1C)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C21H20FN3O2S/c1-12-13-6-5-7-14(22)19(13)27-18(12)21(26)25-17(10-11-28-2)20-23-15-8-3-4-9-16(15)24-20/h3-9,17H,10-11H2,1-2H3,(H,23,24)(H,25,26)/t17-/m0/s1
• InChIKey: BIYAPFFYVUYOCV-KRWDZBQOSA-N
• XLogP: 4.98
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide (CID 40633937) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide is CSCC[C@H](NC(=O)c1oc2c(F)cccc2c1C)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide?

The InChIKey is BIYAPFFYVUYOCV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c1-12-13-6-5-7-14(22)19(13)27-18(12)21(26)25-17(10-11-28-2)20-23-15-8-3-4-9-16(15)24-20/h3-9,17H,10-11H2,1-2H3,(H,23,24)(H,25,26)/t17-/m0/s1.

What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide?

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 40633937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).