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

C29H25F2NO5S — CID 71565774

IUPAC(2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzothiophen-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOCc1cc2c(F)c(F)cc(-c3ccc(OCc4cccc(C(=O)N5CCC[C@H]5C(=O)O)c4)cc3)c2s1
InChIInChI=1S/C29H25F2NO5S/c1-36-16-21-13-23-26(31)24(30)14-22(27(23)38-21)18-7-9-20(10-8-18)37-15-17-4-2-5-19(12-17)28(33)32-11-3-6-25(32)29(34)35/h2,4-5,7-10,12-14,25H,3,6,11,15-16H2,1H3,(H,34,35)/t25-/m0/s1
InChIKeyRHWAQSGMGOHNNJ-VWLOTQADSA-N
MW537.58 g/mol
LogP6.26
Rot. Bonds8

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

(2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzothiophen-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 71565774) has the molecular formula C29H25F2NO5S and a molecular weight of 537.58 g/mol. Its IUPAC name is (2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzothiophen-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzothiophen-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID71565774
Molecular FormulaC29H25F2NO5S
Molecular Weight537.58 g/mol
Exact Mass537.14
IUPAC Name(2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzothiophen-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOCc1cc2c(F)c(F)cc(-c3ccc(OCc4cccc(C(=O)N5CCC[C@H]5C(=O)O)c4)cc3)c2s1
InChIInChI=1S/C29H25F2NO5S/c1-36-16-21-13-23-26(31)24(30)14-22(27(23)38-21)18-7-9-20(10-8-18)37-15-17-4-2-5-19(12-17)28(33)32-11-3-6-25(32)29(34)35/h2,4-5,7-10,12-14,25H,3,6,11,15-16H2,1H3,(H,34,35)/t25-/m0/s1
InChIKeyRHWAQSGMGOHNNJ-VWLOTQADSA-N
XLogP6.26
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzothiophen-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzothiophen-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 71565774) is (2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-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-(methoxymethyl)-1-benzothiophen-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzothiophen-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is COCc1cc2c(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-(methoxymethyl)-1-benzothiophen-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RHWAQSGMGOHNNJ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H25F2NO5S/c1-36-16-21-13-23-26(31)24(30)14-22(27(23)38-21)18-7-9-20(10-8-18)37-15-17-4-2-5-19(12-17)28(33)32-11-3-6-25(32)29(34)35/h2,4-5,7-10,12-14,25H,3,6,11,15-16H2,1H3,(H,34,35)/t25-/m0/s1.
What are the key properties of (2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzothiophen-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzothiophen-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 537.58 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[[4-[4,5-difluoro-2-(methoxymethyl)-1-benzothiophen-7-yl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71565774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).