3-[[4-[(2S)-1-(4-chlorophenyl)-1-[5-fluoro-7-(1H-pyrazol-5-yl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid

C33H31ClFN3O3S — CID 121370790

About 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[5-fluoro-7-(1H-pyrazol-5-yl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[(2S)-1-(4-chlorophenyl)-1-[5-fluoro-7-(1H-pyrazol-5-yl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 121370790) has the molecular formula C33H31ClFN3O3S and a molecular weight of 604.15 g/mol. Its IUPAC name is 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[5-fluoro-7-(1H-pyrazol-5-yl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[5-fluoro-7-(1H-pyrazol-5-yl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid
• PubChem CID: 121370790
• Molecular Formula: C33H31ClFN3O3S
• Molecular Weight: 604.15 g/mol
• Exact Mass: 603.18
• IUPAC Name: 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[5-fluoro-7-(1H-pyrazol-5-yl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid
• SMILES: CCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(-c3ccn[nH]3)cc(F)cc12
• InChI: InChI=1S/C33H31ClFN3O3S/c1-2-3-4-25(20-5-7-22(8-6-20)33(41)36-15-14-30(39)40)31(21-9-11-23(34)12-10-21)28-19-42-32-26(28)17-24(35)18-27(32)29-13-16-37-38-29/h5-13,16-19,25,31H,2-4,14-15H2,1H3,(H,36,41)(H,37,38)(H,39,40)/t25-,31?/m1/s1
• InChIKey: QIEDOVZEAMWBKK-KZQYXEPFSA-N
• XLogP: 8.39
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.15
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[5-fluoro-7-(1H-pyrazol-5-yl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[5-fluoro-7-(1H-pyrazol-5-yl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid (CID 121370790) is 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[5-fluoro-7-(1H-pyrazol-5-yl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[5-fluoro-7-(1H-pyrazol-5-yl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[5-fluoro-7-(1H-pyrazol-5-yl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid is CCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(-c3ccn[nH]3)cc(F)cc12.

What is the InChIKey of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[5-fluoro-7-(1H-pyrazol-5-yl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid?

The InChIKey is QIEDOVZEAMWBKK-KZQYXEPFSA-N. The full InChI is InChI=1S/C33H31ClFN3O3S/c1-2-3-4-25(20-5-7-22(8-6-20)33(41)36-15-14-30(39)40)31(21-9-11-23(34)12-10-21)28-19-42-32-26(28)17-24(35)18-27(32)29-13-16-37-38-29/h5-13,16-19,25,31H,2-4,14-15H2,1H3,(H,36,41)(H,37,38)(H,39,40)/t25-,31?/m1/s1.

What are the key properties of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[5-fluoro-7-(1H-pyrazol-5-yl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid?

3-[[4-[(2S)-1-(4-chlorophenyl)-1-[5-fluoro-7-(1H-pyrazol-5-yl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 604.15 g/mol, XLogP of 8.39, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[5-fluoro-7-(1H-pyrazol-5-yl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 121370790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).