EU 5031

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Basic information

CAS: 75494-01-8
Standard SMILES: O=C(O)[C@@H]1CCc2ccccc2N1C(=O)CCS
InChIKey: YGYNTRGPFBSTAZ-NSHDSACASA-N
Molecular formula: C13H15NO3S
Average molar mass: 265.33 g/mol
Monoisotopic mass: 265.07726451

Overview

structure given in first source

Names & identifiers

Preferred name: EU 5031
IUPAC: (2S)-1-(3-sulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid

Names & synonyms

75494-01-8EU 5031EU-5031DTXSID702264372-Quinolinecarboxylic acid, 1,2,3,4-tetrahydro-1-(3-mercapto-1-oxopropyl)-, (S)-RefChem:139312DTXCID70148928(S)-1-(3-Mercaptopropanoyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid1,2,3,4-Tetrahydro-2 (3-mercapto-1-oxopropyl)-2-quinolinecarboxylic acidSCHEMBL11045862YGYNTRGPFBSTAZ-NSHDSACASA-N(2s)-1-(3-sulfanylpropanoyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

Show more names

(S)(-)-1,2,3,4-tetrahydro-1-(3-mercapto-1-oxopropyl)-2-quinolinecarboxylic acid

Database identifiers

CAS: 75494-01-8
PubChem CID: 194686
DTXSID: DTXSID70226437

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 58.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 334

Related reactions

1 records

New reaction record

HRID 1462906As productuspto-grants-1984_07

Compound notes

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