1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid

C15H19NO2S — CID 79227605

IUPAC1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(CC2Cc3ccccc3S2)CC1C(=O)O
InChIInChI=1S/C15H19NO2S/c1-10-7-16(9-13(10)15(17)18)8-12-6-11-4-2-3-5-14(11)19-12/h2-5,10,12-13H,6-9H2,1H3,(H,17,18)
InChIKeyZNQRIKZLHDUJQE-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.36
Rot. Bonds3

About 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid

1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 79227605) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID79227605
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(CC2Cc3ccccc3S2)CC1C(=O)O
InChIInChI=1S/C15H19NO2S/c1-10-7-16(9-13(10)15(17)18)8-12-6-11-4-2-3-5-14(11)19-12/h2-5,10,12-13H,6-9H2,1H3,(H,17,18)
InChIKeyZNQRIKZLHDUJQE-UHFFFAOYSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720284
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylpiperidine-4-carboxylic acid
CID 79228800
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)piperidine
CID 18545992
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane
CID 79319950
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-methylpiperidine-4-carboxamide
CID 79315166
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)piperidin-4-ol
CID 79227966
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid
CID 81013247
4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2,2,6,6-tetramethylmorpholine
CID 102745315
3-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azetidin-3-ol
CID 79228477
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid
CID 81009486
2-[carboxymethyl(2,3-dihydro-1-benzothiophen-2-ylmethyl)amino]acetic acid
CID 79227316

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid (CID 79227605) is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid is CC1CN(CC2Cc3ccccc3S2)CC1C(=O)O.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ZNQRIKZLHDUJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-10-7-16(9-13(10)15(17)18)8-12-6-11-4-2-3-5-14(11)19-12/h2-5,10,12-13H,6-9H2,1H3,(H,17,18).
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid?
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 277.39 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79227605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).