3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid

C30H25Cl3N2O3S — CID 129010856

About 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 129010856) has the molecular formula C30H25Cl3N2O3S and a molecular weight of 599.97 g/mol. Its IUPAC name is 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
• PubChem CID: 129010856
• Molecular Formula: C30H25Cl3N2O3S
• Molecular Weight: 599.97 g/mol
• Exact Mass: 598.07
• IUPAC Name: 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
• SMILES: CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)c(Cl)c1)c1csc2c(C#N)cc(Cl)cc12
• InChI: InChI=1S/C30H25Cl3N2O3S/c1-2-3-22(17-4-6-18(7-5-17)30(38)35-11-10-27(36)37)28(19-8-9-25(32)26(33)13-19)24-16-39-29-20(15-34)12-21(31)14-23(24)29/h4-9,12-14,16,22,28H,2-3,10-11H2,1H3,(H,35,38)(H,36,37)/t22-,28?/m1/s1
• InChIKey: DWAXSTCSXXYUEI-WZOMIXFGSA-N
• XLogP: 8.65
• TPSA: 90.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.97
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid (CID 129010856) is 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid is CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)c(Cl)c1)c1csc2c(C#N)cc(Cl)cc12.

What is the InChIKey of 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid?

The InChIKey is DWAXSTCSXXYUEI-WZOMIXFGSA-N. The full InChI is InChI=1S/C30H25Cl3N2O3S/c1-2-3-22(17-4-6-18(7-5-17)30(38)35-11-10-27(36)37)28(19-8-9-25(32)26(33)13-19)24-16-39-29-20(15-34)12-21(31)14-23(24)29/h4-9,12-14,16,22,28H,2-3,10-11H2,1H3,(H,35,38)(H,36,37)/t22-,28?/m1/s1.

What are the key properties of 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid?

3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 599.97 g/mol, XLogP of 8.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 129010856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).