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

C30H26Cl2N2O3S — CID 46853081

IUPAC3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(C#N)cc(Cl)cc12
InChIInChI=1S/C30H26Cl2N2O3S/c1-2-3-24(18-4-6-20(7-5-18)30(37)34-13-12-27(35)36)28(19-8-10-22(31)11-9-19)26-17-38-29-21(16-33)14-23(32)15-25(26)29/h4-11,14-15,17,24,28H,2-3,12-13H2,1H3,(H,34,37)(H,35,36)/t24-,28?/m1/s1
InChIKeyFIWMNDJDQUUASV-RIBGEGAISA-N
MW565.52 g/mol
LogP8.00
Rot. Bonds10

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

3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 46853081) has the molecular formula C30H26Cl2N2O3S and a molecular weight of 565.52 g/mol. Its IUPAC name is 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
PubChem CID46853081
Molecular FormulaC30H26Cl2N2O3S
Molecular Weight565.52 g/mol
Exact Mass564.10
IUPAC Name3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(C#N)cc(Cl)cc12
InChIInChI=1S/C30H26Cl2N2O3S/c1-2-3-24(18-4-6-20(7-5-18)30(37)34-13-12-27(35)36)28(19-8-10-22(31)11-9-19)26-17-38-29-21(16-33)14-23(32)15-25(26)29/h4-11,14-15,17,24,28H,2-3,12-13H2,1H3,(H,34,37)(H,35,36)/t24-,28?/m1/s1
InChIKeyFIWMNDJDQUUASV-RIBGEGAISA-N
XLogP8.00
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.52
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[[Benzhydryl-(5-chloro-1-benzothiophene-3-carbonyl)amino]methyl]benzoyl]amino]propanoic acid
CID 44418929
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
3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)-5,5,5-trifluoropentan-2-yl]benzoyl]amino]propanoic acid
CID 129010859
3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid
CID 129010860
3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)-4-methylpentan-2-yl]benzoyl]amino]propanoic acid
CID 129010861
3-[[4-[(2S)-1-(5-chloro-7-cyano-2-methyl-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 121370791
3-[[4-[(2S)-1-(5-chloro-7-methyl-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 129010851
3-[[4-[(2S)-1-(4-chlorophenyl)-1-(2-methyl-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 129010852
3-[[4-[(2S)-1-(4-chlorophenyl)-1-(7-cyano-5-fluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 129010853
3-[[4-[(2S)-1-(4-chlorophenyl)-1-(7-cyano-5-methyl-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 129010854
3-[[4-[(2S)-1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid
CID 129010855
3-[[4-[(2S)-1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 129010864

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid (CID 46853081) is 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)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-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid is CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(C#N)cc(Cl)cc12.
What is the InChIKey of 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is FIWMNDJDQUUASV-RIBGEGAISA-N. The full InChI is InChI=1S/C30H26Cl2N2O3S/c1-2-3-24(18-4-6-20(7-5-18)30(37)34-13-12-27(35)36)28(19-8-10-22(31)11-9-19)26-17-38-29-21(16-33)14-23(32)15-25(26)29/h4-11,14-15,17,24,28H,2-3,12-13H2,1H3,(H,34,37)(H,35,36)/t24-,28?/m1/s1.
What are the key properties of 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 565.52 g/mol, XLogP of 8.00, 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-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 46853081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).