6,7-dihydroxy-2-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C14H17NO5S2 — CID 13406882

IUPAC6,7-dihydroxy-2-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(O)c(O)cc2CN1C(=O)C(CS)CS
InChIInChI=1S/C14H17NO5S2/c16-11-2-7-1-10(14(19)20)15(4-8(7)3-12(11)17)13(18)9(5-21)6-22/h2-3,9-10,16-17,21-22H,1,4-6H2,(H,19,20)
InChIKeyOYQRHNXLUWRWPP-UHFFFAOYSA-N
MW343.43 g/mol
LogP0.91
Rot. Bonds4

About 6,7-dihydroxy-2-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

6,7-dihydroxy-2-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 13406882) has the molecular formula C14H17NO5S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 6,7-dihydroxy-2-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,7-dihydroxy-2-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID13406882
Molecular FormulaC14H17NO5S2
Molecular Weight343.43 g/mol
Exact Mass343.05
IUPAC Name6,7-dihydroxy-2-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(O)c(O)cc2CN1C(=O)C(CS)CS
InChIInChI=1S/C14H17NO5S2/c16-11-2-7-1-10(14(19)20)15(4-8(7)3-12(11)17)13(18)9(5-21)6-22/h2-3,9-10,16-17,21-22H,1,4-6H2,(H,19,20)
InChIKeyOYQRHNXLUWRWPP-UHFFFAOYSA-N
XLogP0.91
TPSA98.07 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-oxo-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 57127150
(2S)-4-hydroxy-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54446470
2-(2,2-diphenylacetyl)-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10318033
(3S)-2-[(2R)-2-methylsulfanylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124690066
(3R)-2-(2-aminopropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159132
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 54996246
2-[(2S)-2-amino-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159605
2-(3-methoxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195812
2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120705864
(3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-pyrrol-1-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11796280
(3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124576096
2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517833

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-2-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 6,7-dihydroxy-2-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 13406882) is 6,7-dihydroxy-2-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 6,7-dihydroxy-2-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 6,7-dihydroxy-2-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2cc(O)c(O)cc2CN1C(=O)C(CS)CS.
What is the InChIKey of 6,7-dihydroxy-2-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is OYQRHNXLUWRWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S2/c16-11-2-7-1-10(14(19)20)15(4-8(7)3-12(11)17)13(18)9(5-21)6-22/h2-3,9-10,16-17,21-22H,1,4-6H2,(H,19,20).
What are the key properties of 6,7-dihydroxy-2-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
6,7-dihydroxy-2-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 343.43 g/mol, XLogP of 0.91, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-2-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 13406882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).