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

C30H26ClFN2O3S — CID 46853397

IUPAC3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5-fluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(C#N)cc(F)cc12
InChIInChI=1S/C30H26ClFN2O3S/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)
InChIKeyCGTZZQZGFDBCJJ-UHFFFAOYSA-N
MW549.07 g/mol
LogP7.49
Rot. Bonds10

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

3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5-fluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 46853397) has the molecular formula C30H26ClFN2O3S and a molecular weight of 549.07 g/mol. Its IUPAC name is 3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5-fluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5-fluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
PubChem CID46853397
Molecular FormulaC30H26ClFN2O3S
Molecular Weight549.07 g/mol
Exact Mass548.13
IUPAC Name3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5-fluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(C#N)cc(F)cc12
InChIInChI=1S/C30H26ClFN2O3S/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)
InChIKeyCGTZZQZGFDBCJJ-UHFFFAOYSA-N
XLogP7.49
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.07
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5,6-difluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46851003
3-[[4-[1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid
CID 46851499
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
3-[[4-[(2S)-1-(7-bromo-5-chloro-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 140570904
3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46829831
3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-2-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46893917
3-[[4-[1-(4-fluoronaphthalen-1-yl)-1-(4-fluorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46829905
3-[[4-[1-(4-chlorophenyl)-1-(5-cyano-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid
CID 24938156
3-[[4-[1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46851827
3-[[4-[1-(5,7-difluoro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid
CID 46240697
3-[[4-[1-(5-chloro-7-methyl-1H-indol-3-yl)-1-(3,4-dimethylphenyl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 24937032
3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid
CID 58349445

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5-fluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5-fluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid (CID 46853397) is 3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5-fluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5-fluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5-fluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(C#N)cc(F)cc12.
What is the InChIKey of 3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5-fluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is CGTZZQZGFDBCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN2O3S/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).
What are the key properties of 3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5-fluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5-fluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 549.07 g/mol, XLogP of 7.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5-fluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 46853397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).