(3R,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylic acid

C21H19N3O3S — CID 166790505

IUPAC(3R,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](OC(=S)Nc2cccc3cnccc23)[C@@H](c2ccccc2)C1
InChIInChI=1S/C21H19N3O3S/c25-21(26)24-12-17(14-5-2-1-3-6-14)19(13-24)27-20(28)23-18-8-4-7-15-11-22-10-9-16(15)18/h1-11,17,19H,12-13H2,(H,23,28)(H,25,26)/t17-,19+/m1/s1
InChIKeyLBWJYROTWUVGKK-MJGOQNOKSA-N
MW393.47 g/mol
LogP4.09
Rot. Bonds3

About (3R,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylic acid

(3R,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylic acid (PubChem CID 166790505) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is (3R,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylic acid
PubChem CID166790505
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name(3R,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](OC(=S)Nc2cccc3cnccc23)[C@@H](c2ccccc2)C1
InChIInChI=1S/C21H19N3O3S/c25-21(26)24-12-17(14-5-2-1-3-6-14)19(13-24)27-20(28)23-18-8-4-7-15-11-22-10-9-16(15)18/h1-11,17,19H,12-13H2,(H,23,28)(H,25,26)/t17-,19+/m1/s1
InChIKeyLBWJYROTWUVGKK-MJGOQNOKSA-N
XLogP4.09
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylic acid (CID 166790505) is (3R,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylic acid is O=C(O)N1C[C@H](OC(=S)Nc2cccc3cnccc23)[C@@H](c2ccccc2)C1.
What is the InChIKey of (3R,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylic acid?
The InChIKey is LBWJYROTWUVGKK-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H19N3O3S/c25-21(26)24-12-17(14-5-2-1-3-6-14)19(13-24)27-20(28)23-18-8-4-7-15-11-22-10-9-16(15)18/h1-11,17,19H,12-13H2,(H,23,28)(H,25,26)/t17-,19+/m1/s1.
What are the key properties of (3R,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylic acid?
(3R,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylic acid has a molecular weight of 393.47 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 166790505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).