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

C29H25BrCl3NO3S — CID 140570904

IUPAC3-[[4-[(2S)-1-(7-bromo-5-chloro-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)c(Cl)c1)c1csc2c(Br)cc(Cl)cc12
InChIInChI=1S/C29H25BrCl3NO3S/c1-2-3-20(16-4-6-17(7-5-16)29(37)34-11-10-26(35)36)27(18-8-9-24(32)25(33)12-18)22-15-38-28-21(22)13-19(31)14-23(28)30/h4-9,12-15,20,27H,2-3,10-11H2,1H3,(H,34,37)(H,35,36)/t20-,27?/m1/s1
InChIKeyODJGPZWDGDPVKN-ACVCQEAVSA-N
MW653.85 g/mol
LogP9.54
Rot. Bonds10

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

3-[[4-[(2S)-1-(7-bromo-5-chloro-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 140570904) has the molecular formula C29H25BrCl3NO3S and a molecular weight of 653.85 g/mol. Its IUPAC name is 3-[[4-[(2S)-1-(7-bromo-5-chloro-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2S)-1-(7-bromo-5-chloro-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
PubChem CID140570904
Molecular FormulaC29H25BrCl3NO3S
Molecular Weight653.85 g/mol
Exact Mass650.98
IUPAC Name3-[[4-[(2S)-1-(7-bromo-5-chloro-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)c(Cl)c1)c1csc2c(Br)cc(Cl)cc12
InChIInChI=1S/C29H25BrCl3NO3S/c1-2-3-20(16-4-6-17(7-5-16)29(37)34-11-10-26(35)36)27(18-8-9-24(32)25(33)12-18)22-15-38-28-21(22)13-19(31)14-23(28)30/h4-9,12-15,20,27H,2-3,10-11H2,1H3,(H,34,37)(H,35,36)/t20-,27?/m1/s1
InChIKeyODJGPZWDGDPVKN-ACVCQEAVSA-N
XLogP9.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.85
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-fluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46853397
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-[5-fluoro-7-(1H-pyrazol-5-yl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid
CID 121370790
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-[1-(5,7-dichloro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid
CID 24936519
3-[[4-[1-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5,7-dichloro-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46240694
3-[[4-[1-(4-fluoronaphthalen-1-yl)-1-(4-fluorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46829905
3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46829831
3-[[4-[1-(6,7-dichloro-1H-indol-3-yl)-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 24937661
3-[[4-[1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46851827
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-[(2S)-1-(7-bromo-5-chloro-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 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) is 3-[[4-[(2S)-1-(7-bromo-5-chloro-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-(7-bromo-5-chloro-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2S)-1-(7-bromo-5-chloro-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(Br)cc(Cl)cc12.
What is the InChIKey of 3-[[4-[(2S)-1-(7-bromo-5-chloro-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is ODJGPZWDGDPVKN-ACVCQEAVSA-N. The full InChI is InChI=1S/C29H25BrCl3NO3S/c1-2-3-20(16-4-6-17(7-5-16)29(37)34-11-10-26(35)36)27(18-8-9-24(32)25(33)12-18)22-15-38-28-21(22)13-19(31)14-23(28)30/h4-9,12-15,20,27H,2-3,10-11H2,1H3,(H,34,37)(H,35,36)/t20-,27?/m1/s1.
What are the key properties of 3-[[4-[(2S)-1-(7-bromo-5-chloro-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[(2S)-1-(7-bromo-5-chloro-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 653.85 g/mol, XLogP of 9.54, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2S)-1-(7-bromo-5-chloro-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 140570904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).