6-(hydroxymethyl)-2-(oxomethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;rubidium(1+)

C11H11N2O2RbS — CID 58152430

IUPAC6-(hydroxymethyl)-2-(oxomethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;rubidium(1+)
SMILESN#Cc1c(N[C-]=O)sc2c1CCC(CO)C2.[Rb+]
InChIInChI=1S/C11H11N2O2S.Rb/c12-4-9-8-2-1-7(5-14)3-10(8)16-11(9)13-6-15;/h7,14H,1-3,5H2,(H,13,15);/q-1;+1
InChIKeyCRVQWQWKNMHEKZ-UHFFFAOYSA-N
MW320.76 g/mol
LogP-1.80
Rot. Bonds3

About 6-(hydroxymethyl)-2-(oxomethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;rubidium(1+)

6-(hydroxymethyl)-2-(oxomethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;rubidium(1+) (PubChem CID 58152430) has the molecular formula C11H11N2O2RbS and a molecular weight of 320.76 g/mol. Its IUPAC name is 6-(hydroxymethyl)-2-(oxomethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;rubidium(1+).

Molecular Properties

Compound Name6-(hydroxymethyl)-2-(oxomethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;rubidium(1+)
PubChem CID58152430
Molecular FormulaC11H11N2O2RbS
Molecular Weight320.76 g/mol
Exact Mass319.97
IUPAC Name6-(hydroxymethyl)-2-(oxomethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;rubidium(1+)
SMILESN#Cc1c(N[C-]=O)sc2c1CCC(CO)C2.[Rb+]
InChIInChI=1S/C11H11N2O2S.Rb/c12-4-9-8-2-1-7(5-14)3-10(8)16-11(9)13-6-15;/h7,14H,1-3,5H2,(H,13,15);/q-1;+1
InChIKeyCRVQWQWKNMHEKZ-UHFFFAOYSA-N
XLogP-1.80
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 5-1.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide
CID 58152431
N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyclohexylpropanamide
CID 66943342
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 40584723
N-(3-cyano-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 17173370
N-[3-cyano-6-(methoxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]formamide
CID 58152366
[(6S)-3-cyano-2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methylcarbamate
CID 143626225
N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 66944066
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-cyclopentylpropanamide
CID 4626635
(E)-N-[3-cyano-6-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 58152201
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
CID 7026922
trans-(1S,2S)-2-[[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1222680
N-[3-cyano-6-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbutanamide
CID 10065375

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-2-(oxomethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;rubidium(1+)?
The IUPAC name of 6-(hydroxymethyl)-2-(oxomethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;rubidium(1+) (CID 58152430) is 6-(hydroxymethyl)-2-(oxomethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;rubidium(1+).
What is the SMILES notation for 6-(hydroxymethyl)-2-(oxomethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;rubidium(1+)?
The canonical SMILES for 6-(hydroxymethyl)-2-(oxomethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;rubidium(1+) is N#Cc1c(N[C-]=O)sc2c1CCC(CO)C2.[Rb+].
What is the InChIKey of 6-(hydroxymethyl)-2-(oxomethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;rubidium(1+)?
The InChIKey is CRVQWQWKNMHEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N2O2S.Rb/c12-4-9-8-2-1-7(5-14)3-10(8)16-11(9)13-6-15;/h7,14H,1-3,5H2,(H,13,15);/q-1;+1.
What are the key properties of 6-(hydroxymethyl)-2-(oxomethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;rubidium(1+)?
6-(hydroxymethyl)-2-(oxomethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;rubidium(1+) has a molecular weight of 320.76 g/mol, XLogP of -1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-2-(oxomethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;rubidium(1+) is sourced from PubChem (CID 58152430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).