3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5,6-difluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid

C30H25ClF2N2O3S — CID 46851003

IUPAC3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5,6-difluoro-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)c(F)c(F)cc12
InChIInChI=1S/C30H25ClF2N2O3S/c1-2-3-21(17-4-6-19(7-5-17)30(38)35-13-12-26(36)37)27(18-8-10-20(31)11-9-18)24-16-39-29-22(24)14-25(32)28(33)23(29)15-34/h4-11,14,16,21,27H,2-3,12-13H2,1H3,(H,35,38)(H,36,37)
InChIKeySREQJQYDBBWTFF-UHFFFAOYSA-N
MW567.06 g/mol
LogP7.62
Rot. Bonds10

About 3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5,6-difluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5,6-difluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 46851003) has the molecular formula C30H25ClF2N2O3S and a molecular weight of 567.06 g/mol. Its IUPAC name is 3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5,6-difluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5,6-difluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
PubChem CID46851003
Molecular FormulaC30H25ClF2N2O3S
Molecular Weight567.06 g/mol
Exact Mass566.12
IUPAC Name3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5,6-difluoro-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)c(F)c(F)cc12
InChIInChI=1S/C30H25ClF2N2O3S/c1-2-3-21(17-4-6-19(7-5-17)30(38)35-13-12-26(36)37)27(18-8-10-20(31)11-9-18)24-16-39-29-22(24)14-25(32)28(33)23(29)15-34/h4-11,14,16,21,27H,2-3,12-13H2,1H3,(H,35,38)(H,36,37)
InChIKeySREQJQYDBBWTFF-UHFFFAOYSA-N
XLogP7.62
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.06
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid
CID 46851499
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-[5-fluoro-7-(1H-pyrazol-5-yl)-1-benzothiophen-3-yl]hexan-2-yl]benzoyl]amino]propanoic acid
CID 121370790
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-cyano-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid
CID 24938156
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-(5,7-difluoro-2-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46893917
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-chloro-7-methyl-1H-indol-3-yl)-1-(3,4-dimethylphenyl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 24937032
3-[[4-[1-(6,7-difluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid
CID 24937539
3-[[4-[1-(5,7-dichloro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid
CID 24936519

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5,6-difluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5,6-difluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid (CID 46851003) is 3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5,6-difluoro-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-5,6-difluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5,6-difluoro-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)c(F)c(F)cc12.
What is the InChIKey of 3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5,6-difluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is SREQJQYDBBWTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF2N2O3S/c1-2-3-21(17-4-6-19(7-5-17)30(38)35-13-12-26(36)37)27(18-8-10-20(31)11-9-18)24-16-39-29-22(24)14-25(32)28(33)23(29)15-34/h4-11,14,16,21,27H,2-3,12-13H2,1H3,(H,35,38)(H,36,37).
What are the key properties of 3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5,6-difluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5,6-difluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 567.06 g/mol, XLogP of 7.62, 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-5,6-difluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 46851003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).