(2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide

C20H19N3OS — CID 88762996

IUPAC(2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide
SMILESOCC[C@@H]1Cc2ccccc2N1C(=S)Nc1cccc2cnccc12
InChIInChI=1S/C20H19N3OS/c24-11-9-16-12-14-4-1-2-7-19(14)23(16)20(25)22-18-6-3-5-15-13-21-10-8-17(15)18/h1-8,10,13,16,24H,9,11-12H2,(H,22,25)/t16-/m1/s1
InChIKeyLDDOEYXDUXAUEI-MRXNPFEDSA-N
MW349.46 g/mol
LogP3.75
Rot. Bonds3

About (2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide

(2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide (PubChem CID 88762996) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is (2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide.

Molecular Properties

Compound Name(2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide
PubChem CID88762996
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name(2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide
SMILESOCC[C@@H]1Cc2ccccc2N1C(=S)Nc1cccc2cnccc12
InChIInChI=1S/C20H19N3OS/c24-11-9-16-12-14-4-1-2-7-19(14)23(16)20(25)22-18-6-3-5-15-13-21-10-8-17(15)18/h1-8,10,13,16,24H,9,11-12H2,(H,22,25)/t16-/m1/s1
InChIKeyLDDOEYXDUXAUEI-MRXNPFEDSA-N
XLogP3.75
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide?
The IUPAC name of (2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide (CID 88762996) is (2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide.
What is the SMILES notation for (2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide?
The canonical SMILES for (2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide is OCC[C@@H]1Cc2ccccc2N1C(=S)Nc1cccc2cnccc12.
What is the InChIKey of (2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide?
The InChIKey is LDDOEYXDUXAUEI-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19N3OS/c24-11-9-16-12-14-4-1-2-7-19(14)23(16)20(25)22-18-6-3-5-15-13-21-10-8-17(15)18/h1-8,10,13,16,24H,9,11-12H2,(H,22,25)/t16-/m1/s1.
What are the key properties of (2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide?
(2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide has a molecular weight of 349.46 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide is sourced from PubChem (CID 88762996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).