2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid

C15H19NO2S — CID 79221425

IUPAC2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1CC1CSc2ccccc21
InChIInChI=1S/C15H19NO2S/c17-15(18)8-12-4-3-7-16(12)9-11-10-19-14-6-2-1-5-13(11)14/h1-2,5-6,11-12H,3-4,7-10H2,(H,17,18)
InChIKeyJFSAFJXORIVKOY-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.82
Rot. Bonds4

About 2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid

2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid (PubChem CID 79221425) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid
PubChem CID79221425
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1CC1CSc2ccccc21
InChIInChI=1S/C15H19NO2S/c17-15(18)8-12-4-3-7-16(12)9-11-10-19-14-6-2-1-5-13(11)14/h1-2,5-6,11-12H,3-4,7-10H2,(H,17,18)
InChIKeyJFSAFJXORIVKOY-UHFFFAOYSA-N
XLogP2.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic 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 2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid (CID 79221425) is 2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1CC1CSc2ccccc21.
What is the InChIKey of 2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is JFSAFJXORIVKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c17-15(18)8-12-4-3-7-16(12)9-11-10-19-14-6-2-1-5-13(11)14/h1-2,5-6,11-12H,3-4,7-10H2,(H,17,18).
What are the key properties of 2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid?
2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 277.39 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 79221425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).