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

C28H23F2NO4S — CID 71565844

IUPAC(2S)-1-[3-[[4-(4,5-difluoro-2-methyl-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc2c(F)c(F)cc(-c3ccc(OCc4cccc(C(=O)N5CCC[C@H]5C(=O)O)c4)cc3)c2s1
InChIInChI=1S/C28H23F2NO4S/c1-16-12-22-25(30)23(29)14-21(26(22)36-16)18-7-9-20(10-8-18)35-15-17-4-2-5-19(13-17)27(32)31-11-3-6-24(31)28(33)34/h2,4-5,7-10,12-14,24H,3,6,11,15H2,1H3,(H,33,34)/t24-/m0/s1
InChIKeyXWQXVSXUJQNGMS-DEOSSOPVSA-N
MW507.56 g/mol
LogP6.42
Rot. Bonds6

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

(2S)-1-[3-[[4-(4,5-difluoro-2-methyl-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 71565844) has the molecular formula C28H23F2NO4S and a molecular weight of 507.56 g/mol. Its IUPAC name is (2S)-1-[3-[[4-(4,5-difluoro-2-methyl-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[[4-(4,5-difluoro-2-methyl-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID71565844
Molecular FormulaC28H23F2NO4S
Molecular Weight507.56 g/mol
Exact Mass507.13
IUPAC Name(2S)-1-[3-[[4-(4,5-difluoro-2-methyl-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc2c(F)c(F)cc(-c3ccc(OCc4cccc(C(=O)N5CCC[C@H]5C(=O)O)c4)cc3)c2s1
InChIInChI=1S/C28H23F2NO4S/c1-16-12-22-25(30)23(29)14-21(26(22)36-16)18-7-9-20(10-8-18)35-15-17-4-2-5-19(13-17)27(32)31-11-3-6-24(31)28(33)34/h2,4-5,7-10,12-14,24H,3,6,11,15H2,1H3,(H,33,34)/t24-/m0/s1
InChIKeyXWQXVSXUJQNGMS-DEOSSOPVSA-N
XLogP6.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[4-(4,5-difluoro-2-methyl-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[[4-(4,5-difluoro-2-methyl-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 71565844) is (2S)-1-[3-[[4-(4,5-difluoro-2-methyl-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[[4-(4,5-difluoro-2-methyl-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[[4-(4,5-difluoro-2-methyl-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is 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-(4,5-difluoro-2-methyl-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XWQXVSXUJQNGMS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H23F2NO4S/c1-16-12-22-25(30)23(29)14-21(26(22)36-16)18-7-9-20(10-8-18)35-15-17-4-2-5-19(13-17)27(32)31-11-3-6-24(31)28(33)34/h2,4-5,7-10,12-14,24H,3,6,11,15H2,1H3,(H,33,34)/t24-/m0/s1.
What are the key properties of (2S)-1-[3-[[4-(4,5-difluoro-2-methyl-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[[4-(4,5-difluoro-2-methyl-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 507.56 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[[4-(4,5-difluoro-2-methyl-1-benzothiophen-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71565844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).