(2S)-2-[(R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid

C17H21NO3S — CID 57163983

IUPAC(2S)-2-[(R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
SMILESCCc1sc2c([C@@H](O)[C@@H]3CCCN3C(=O)O)cccc2c1C
InChIInChI=1S/C17H21NO3S/c1-3-14-10(2)11-6-4-7-12(16(11)22-14)15(19)13-8-5-9-18(13)17(20)21/h4,6-7,13,15,19H,3,5,8-9H2,1-2H3,(H,20,21)/t13-,15+/m0/s1
InChIKeyGHRWNRIGVKOWPD-DZGCQCFKSA-N
MW319.43 g/mol
LogP3.95
Rot. Bonds3

About (2S)-2-[(R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid

(2S)-2-[(R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 57163983) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is (2S)-2-[(R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID57163983
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name(2S)-2-[(R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
SMILESCCc1sc2c([C@@H](O)[C@@H]3CCCN3C(=O)O)cccc2c1C
InChIInChI=1S/C17H21NO3S/c1-3-14-10(2)11-6-4-7-12(16(11)22-14)15(19)13-8-5-9-18(13)17(20)21/h4,6-7,13,15,19H,3,5,8-9H2,1-2H3,(H,20,21)/t13-,15+/m0/s1
InChIKeyGHRWNRIGVKOWPD-DZGCQCFKSA-N
XLogP3.95
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[(R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid (CID 57163983) is (2S)-2-[(R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid is CCc1sc2c([C@@H](O)[C@@H]3CCCN3C(=O)O)cccc2c1C.
What is the InChIKey of (2S)-2-[(R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is GHRWNRIGVKOWPD-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-3-14-10(2)11-6-4-7-12(16(11)22-14)15(19)13-8-5-9-18(13)17(20)21/h4,6-7,13,15,19H,3,5,8-9H2,1-2H3,(H,20,21)/t13-,15+/m0/s1.
What are the key properties of (2S)-2-[(R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[(R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 319.43 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(R)-(2-ethyl-3-methyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 57163983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).