2-[(2,3-dimethyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid

C16H19NO3S — CID 57325116

IUPAC2-[(2,3-dimethyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
SMILESCc1sc2c(C(O)C3CCCN3C(=O)O)cccc2c1C
InChIInChI=1S/C16H19NO3S/c1-9-10(2)21-15-11(9)5-3-6-12(15)14(18)13-7-4-8-17(13)16(19)20/h3,5-6,13-14,18H,4,7-8H2,1-2H3,(H,19,20)
InChIKeyRXJNRAYQAWMBEF-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.69
Rot. Bonds2

About 2-[(2,3-dimethyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid

2-[(2,3-dimethyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 57325116) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[(2,3-dimethyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2,3-dimethyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID57325116
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-[(2,3-dimethyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
SMILESCc1sc2c(C(O)C3CCCN3C(=O)O)cccc2c1C
InChIInChI=1S/C16H19NO3S/c1-9-10(2)21-15-11(9)5-3-6-12(15)14(18)13-7-4-8-17(13)16(19)20/h3,5-6,13-14,18H,4,7-8H2,1-2H3,(H,19,20)
InChIKeyRXJNRAYQAWMBEF-UHFFFAOYSA-N
XLogP3.69
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[(2,3-dimethyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid (CID 57325116) is 2-[(2,3-dimethyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[(2,3-dimethyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[(2,3-dimethyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid is Cc1sc2c(C(O)C3CCCN3C(=O)O)cccc2c1C.
What is the InChIKey of 2-[(2,3-dimethyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is RXJNRAYQAWMBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-9-10(2)21-15-11(9)5-3-6-12(15)14(18)13-7-4-8-17(13)16(19)20/h3,5-6,13-14,18H,4,7-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[(2,3-dimethyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid?
2-[(2,3-dimethyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethyl-1-benzothiophen-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 57325116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).