3-amino-1-(2,3-dihydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid

C14H16N2O3S — CID 107323369

IUPAC3-amino-1-(2,3-dihydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(C(=O)C2CSc3ccccc32)C1
InChIInChI=1S/C14H16N2O3S/c15-14(13(18)19)5-6-16(8-14)12(17)10-7-20-11-4-2-1-3-9(10)11/h1-4,10H,5-8,15H2,(H,18,19)
InChIKeyQVDLAELRYAJALG-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.89
Rot. Bonds2

About 3-amino-1-(2,3-dihydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid

3-amino-1-(2,3-dihydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 107323369) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-amino-1-(2,3-dihydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(2,3-dihydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID107323369
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-amino-1-(2,3-dihydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(C(=O)C2CSc3ccccc32)C1
InChIInChI=1S/C14H16N2O3S/c15-14(13(18)19)5-6-16(8-14)12(17)10-7-20-11-4-2-1-3-9(10)11/h1-4,10H,5-8,15H2,(H,18,19)
InChIKeyQVDLAELRYAJALG-UHFFFAOYSA-N
XLogP0.89
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 120815594
1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-one
CID 79212249
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
2,3-dihydro-1-benzothiophen-3-yl-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 119036009
[(3S)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanone
CID 124516146
(3-aminopiperidin-1-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 79213096
2,3-dihydro-1-benzothiophen-3-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79212074
(3-amino-5-methylpiperidin-1-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 79993486
1-[4-(2,3-dihydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 71875440
2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid
CID 79612715
2,3-dihydro-1-benzothiophen-3-yl-(3-hydroxypiperidin-1-yl)methanone
CID 78993539
2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993611

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,3-dihydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(2,3-dihydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 107323369) is 3-amino-1-(2,3-dihydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(2,3-dihydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(2,3-dihydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(C(=O)C2CSc3ccccc32)C1.
What is the InChIKey of 3-amino-1-(2,3-dihydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QVDLAELRYAJALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c15-14(13(18)19)5-6-16(8-14)12(17)10-7-20-11-4-2-1-3-9(10)11/h1-4,10H,5-8,15H2,(H,18,19).
What are the key properties of 3-amino-1-(2,3-dihydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid?
3-amino-1-(2,3-dihydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,3-dihydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107323369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).