(2S)-1-[3-[[4-(2-cyano-4,5-difluoro-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

C28H20F2N2O4S — CID 71565706

IUPAC(2S)-1-[3-[[4-(2-cyano-4,5-difluoro-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1cc2c(F)c(F)cc(-c3ccc(OCc4cccc(C(=O)N5CCC[C@H]5C(=O)O)c4)cc3)c2s1
InChIInChI=1S/C28H20F2N2O4S/c29-23-13-21(26-22(25(23)30)12-20(14-31)37-26)17-6-8-19(9-7-17)36-15-16-3-1-4-18(11-16)27(33)32-10-2-5-24(32)28(34)35/h1,3-4,6-9,11-13,24H,2,5,10,15H2,(H,34,35)/t24-/m0/s1
InChIKeyWLAZNNQDTIQTPX-DEOSSOPVSA-N
MW518.54 g/mol
LogP5.99
Rot. Bonds6

About (2S)-1-[3-[[4-(2-cyano-4,5-difluoro-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[[4-(2-cyano-4,5-difluoro-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 71565706) has the molecular formula C28H20F2N2O4S and a molecular weight of 518.54 g/mol. Its IUPAC name is (2S)-1-[3-[[4-(2-cyano-4,5-difluoro-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[[4-(2-cyano-4,5-difluoro-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID71565706
Molecular FormulaC28H20F2N2O4S
Molecular Weight518.54 g/mol
Exact Mass518.11
IUPAC Name(2S)-1-[3-[[4-(2-cyano-4,5-difluoro-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1cc2c(F)c(F)cc(-c3ccc(OCc4cccc(C(=O)N5CCC[C@H]5C(=O)O)c4)cc3)c2s1
InChIInChI=1S/C28H20F2N2O4S/c29-23-13-21(26-22(25(23)30)12-20(14-31)37-26)17-6-8-19(9-7-17)36-15-16-3-1-4-18(11-16)27(33)32-10-2-5-24(32)28(34)35/h1,3-4,6-9,11-13,24H,2,5,10,15H2,(H,34,35)/t24-/m0/s1
InChIKeyWLAZNNQDTIQTPX-DEOSSOPVSA-N
XLogP5.99
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[4-(2-cyano-4,5-difluoro-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[[4-(2-cyano-4,5-difluoro-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 71565706) is (2S)-1-[3-[[4-(2-cyano-4,5-difluoro-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[[4-(2-cyano-4,5-difluoro-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[[4-(2-cyano-4,5-difluoro-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is N#Cc1cc2c(F)c(F)cc(-c3ccc(OCc4cccc(C(=O)N5CCC[C@H]5C(=O)O)c4)cc3)c2s1.
What is the InChIKey of (2S)-1-[3-[[4-(2-cyano-4,5-difluoro-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WLAZNNQDTIQTPX-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H20F2N2O4S/c29-23-13-21(26-22(25(23)30)12-20(14-31)37-26)17-6-8-19(9-7-17)36-15-16-3-1-4-18(11-16)27(33)32-10-2-5-24(32)28(34)35/h1,3-4,6-9,11-13,24H,2,5,10,15H2,(H,34,35)/t24-/m0/s1.
What are the key properties of (2S)-1-[3-[[4-(2-cyano-4,5-difluoro-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[[4-(2-cyano-4,5-difluoro-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 518.54 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[[4-(2-cyano-4,5-difluoro-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71565706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).