5-(cyclopropylamino)sulfanyl-2,3-dihydro-1H-isoindole-1-carboxylic acid

C12H14N2O2S — CID 167149925

IUPAC5-(cyclopropylamino)sulfanyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
SMILESO=C(O)C1NCc2cc(SNC3CC3)ccc21
InChIInChI=1S/C12H14N2O2S/c15-12(16)11-10-4-3-9(5-7(10)6-13-11)17-14-8-1-2-8/h3-5,8,11,13-14H,1-2,6H2,(H,15,16)
InChIKeyPYRRVMXPOWBPND-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.67
Rot. Bonds4

About 5-(cyclopropylamino)sulfanyl-2,3-dihydro-1H-isoindole-1-carboxylic acid

5-(cyclopropylamino)sulfanyl-2,3-dihydro-1H-isoindole-1-carboxylic acid (PubChem CID 167149925) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 5-(cyclopropylamino)sulfanyl-2,3-dihydro-1H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name5-(cyclopropylamino)sulfanyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
PubChem CID167149925
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name5-(cyclopropylamino)sulfanyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
SMILESO=C(O)C1NCc2cc(SNC3CC3)ccc21
InChIInChI=1S/C12H14N2O2S/c15-12(16)11-10-4-3-9(5-7(10)6-13-11)17-14-8-1-2-8/h3-5,8,11,13-14H,1-2,6H2,(H,15,16)
InChIKeyPYRRVMXPOWBPND-UHFFFAOYSA-N
XLogP1.67
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-Dihydro-1H-isoindole-1-carboxylic acid
CID 13381369
(S)-Isoindoline-1-carboxylic acid
CID 34178592
4-fluoro-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 123900089
5-fluoro-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 130040346
(1S)-5-fluoro-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 130682453
(1R)-5-fluoro-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 131082746
7-fluoro-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 130040180
6-Fluoroisoindoline-1-carboxylic acid
CID 130040343
(1R)-7-fluoro-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 130802968
(1R)-6-fluoro-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 131110563
N-[4-methylbenzenesulfonyl]-1,3-dihydro-2H-isoindole-1-carboxylic acid
CID 12967767
2,3-Dihydro-1H-isoindole-1-carboxylic acid hydrochloride
CID 13381370

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylamino)sulfanyl-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The IUPAC name of 5-(cyclopropylamino)sulfanyl-2,3-dihydro-1H-isoindole-1-carboxylic acid (CID 167149925) is 5-(cyclopropylamino)sulfanyl-2,3-dihydro-1H-isoindole-1-carboxylic acid.
What is the SMILES notation for 5-(cyclopropylamino)sulfanyl-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The canonical SMILES for 5-(cyclopropylamino)sulfanyl-2,3-dihydro-1H-isoindole-1-carboxylic acid is O=C(O)C1NCc2cc(SNC3CC3)ccc21.
What is the InChIKey of 5-(cyclopropylamino)sulfanyl-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The InChIKey is PYRRVMXPOWBPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c15-12(16)11-10-4-3-9(5-7(10)6-13-11)17-14-8-1-2-8/h3-5,8,11,13-14H,1-2,6H2,(H,15,16).
What are the key properties of 5-(cyclopropylamino)sulfanyl-2,3-dihydro-1H-isoindole-1-carboxylic acid?
5-(cyclopropylamino)sulfanyl-2,3-dihydro-1H-isoindole-1-carboxylic acid has a molecular weight of 250.32 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylamino)sulfanyl-2,3-dihydro-1H-isoindole-1-carboxylic acid is sourced from PubChem (CID 167149925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).