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

C30H23Cl2F3N2O3S — CID 129010859

IUPAC3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)-5,5,5-trifluoropentan-2-yl]benzoyl]amino]propanoic acid
SMILESN#Cc1cc(Cl)cc2c(C(c3ccc(Cl)cc3)[C@H](CCC(F)(F)F)c3ccc(C(=O)NCCC(=O)O)cc3)csc12
InChIInChI=1S/C30H23Cl2F3N2O3S/c31-21-7-5-18(6-8-21)27(25-16-41-28-20(15-36)13-22(32)14-24(25)28)23(9-11-30(33,34)35)17-1-3-19(4-2-17)29(40)37-12-10-26(38)39/h1-8,13-14,16,23,27H,9-12H2,(H,37,40)(H,38,39)/t23-,27?/m1/s1
InChIKeyNXVGKFSFFHGUCB-BRIWLPCBSA-N
MW619.49 g/mol
LogP8.54
Rot. Bonds10

About 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

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 (PubChem CID 129010859) has the molecular formula C30H23Cl2F3N2O3S and a molecular weight of 619.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)-5,5,5-trifluoropentan-2-yl]benzoyl]amino]propanoic acid
PubChem CID129010859
Molecular FormulaC30H23Cl2F3N2O3S
Molecular Weight619.49 g/mol
Exact Mass618.08
IUPAC Name3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)-5,5,5-trifluoropentan-2-yl]benzoyl]amino]propanoic acid
SMILESN#Cc1cc(Cl)cc2c(C(c3ccc(Cl)cc3)[C@H](CCC(F)(F)F)c3ccc(C(=O)NCCC(=O)O)cc3)csc12
InChIInChI=1S/C30H23Cl2F3N2O3S/c31-21-7-5-18(6-8-21)27(25-16-41-28-20(15-36)13-22(32)14-24(25)28)23(9-11-30(33,34)35)17-1-3-19(4-2-17)29(40)37-12-10-26(38)39/h1-8,13-14,16,23,27H,9-12H2,(H,37,40)(H,38,39)/t23-,27?/m1/s1
InChIKeyNXVGKFSFFHGUCB-BRIWLPCBSA-N
XLogP8.54
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.49
LogP ≤ 58.54
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)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
N-(4-{(1S)-1-[(5-Chloro-7-cyano-1-benzothien-3-yl)(4-chlorophenyl)methyl]butyl}benzoyl)-beta-alanine
CID 46853081
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)-5,5,5-trifluoropentan-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)-5,5,5-trifluoropentan-2-yl]benzoyl]amino]propanoic acid (CID 129010859) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc(Cl)cc2c(C(c3ccc(Cl)cc3)[C@H](CCC(F)(F)F)c3ccc(C(=O)NCCC(=O)O)cc3)csc12.
What is the InChIKey of 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?
The InChIKey is NXVGKFSFFHGUCB-BRIWLPCBSA-N. The full InChI is InChI=1S/C30H23Cl2F3N2O3S/c31-21-7-5-18(6-8-21)27(25-16-41-28-20(15-36)13-22(32)14-24(25)28)23(9-11-30(33,34)35)17-1-3-19(4-2-17)29(40)37-12-10-26(38)39/h1-8,13-14,16,23,27H,9-12H2,(H,37,40)(H,38,39)/t23-,27?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 619.49 g/mol, XLogP of 8.54, 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)-5,5,5-trifluoropentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 129010859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).