2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1H-thieno[2,3-d]imidazole

C27H25ClFN3O2S — CID 168854895

About 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1H-thieno[2,3-d]imidazole

2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1H-thieno[2,3-d]imidazole (PubChem CID 168854895) has the molecular formula C27H25ClFN3O2S and a molecular weight of 510.03 g/mol. Its IUPAC name is 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1H-thieno[2,3-d]imidazole.

Molecular Properties

• Compound Name: 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1H-thieno[2,3-d]imidazole
• PubChem CID: 168854895
• Molecular Formula: C27H25ClFN3O2S
• Molecular Weight: 510.03 g/mol
• Exact Mass: 509.13
• IUPAC Name: 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1H-thieno[2,3-d]imidazole
• SMILES: CCc1cc2[nH]c(CN3CC=C(c4cccc5c4O[C@@](C)(c4ccc(Cl)cc4F)O5)CC3)nc2s1
• InChI: InChI=1S/C27H25ClFN3O2S/c1-3-18-14-22-26(35-18)31-24(30-22)15-32-11-9-16(10-12-32)19-5-4-6-23-25(19)34-27(2,33-23)20-8-7-17(28)13-21(20)29/h4-9,13-14H,3,10-12,15H2,1-2H3,(H,30,31)/t27-/m0/s1
• InChIKey: AFLFQMSIFNMJFK-MHZLTWQESA-N
• XLogP: 6.91
• TPSA: 50.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.03
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1H-thieno[2,3-d]imidazole?

The IUPAC name of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1H-thieno[2,3-d]imidazole (CID 168854895) is 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1H-thieno[2,3-d]imidazole.

What is the SMILES notation for 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1H-thieno[2,3-d]imidazole?

The canonical SMILES for 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1H-thieno[2,3-d]imidazole is CCc1cc2[nH]c(CN3CC=C(c4cccc5c4O[C@@](C)(c4ccc(Cl)cc4F)O5)CC3)nc2s1.

What is the InChIKey of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1H-thieno[2,3-d]imidazole?

The InChIKey is AFLFQMSIFNMJFK-MHZLTWQESA-N. The full InChI is InChI=1S/C27H25ClFN3O2S/c1-3-18-14-22-26(35-18)31-24(30-22)15-32-11-9-16(10-12-32)19-5-4-6-23-25(19)34-27(2,33-23)20-8-7-17(28)13-21(20)29/h4-9,13-14H,3,10-12,15H2,1-2H3,(H,30,31)/t27-/m0/s1.

What are the key properties of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1H-thieno[2,3-d]imidazole?

2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1H-thieno[2,3-d]imidazole has a molecular weight of 510.03 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-ethyl-1H-thieno[2,3-d]imidazole is sourced from PubChem (CID 168854895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).