3-[[4-[1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid

C30H30ClNO3S — CID 46851827

About 3-[[4-[1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 46851827) has the molecular formula C30H30ClNO3S and a molecular weight of 520.09 g/mol. Its IUPAC name is 3-[[4-[1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
• PubChem CID: 46851827
• Molecular Formula: C30H30ClNO3S
• Molecular Weight: 520.09 g/mol
• Exact Mass: 519.16
• IUPAC Name: 3-[[4-[1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
• SMILES: CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1sc2ccccc2c1C
• InChI: InChI=1S/C30H30ClNO3S/c1-3-6-25(20-9-11-22(12-10-20)30(35)32-18-17-27(33)34)28(21-13-15-23(31)16-14-21)29-19(2)24-7-4-5-8-26(24)36-29/h4-5,7-16,25,28H,3,6,17-18H2,1-2H3,(H,32,35)(H,33,34)
• InChIKey: CBQGDPJPWKOTOI-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.09
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid (CID 46851827) is 3-[[4-[1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1sc2ccccc2c1C.

What is the InChIKey of 3-[[4-[1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid?

The InChIKey is CBQGDPJPWKOTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClNO3S/c1-3-6-25(20-9-11-22(12-10-20)30(35)32-18-17-27(33)34)28(21-13-15-23(31)16-14-21)29-19(2)24-7-4-5-8-26(24)36-29/h4-5,7-16,25,28H,3,6,17-18H2,1-2H3,(H,32,35)(H,33,34).

What are the key properties of 3-[[4-[1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid?

3-[[4-[1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 520.09 g/mol, XLogP of 7.78, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 46851827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).