9-hydroxy-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carbonitrile

C17H21N2OS+ — CID 58749622

IUPAC9-hydroxy-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carbonitrile
SMILESCCC(C)(C)C1CCc2c(cc3cc(C#N)sc3[n+]2O)C1
InChIInChI=1S/C17H21N2OS/c1-4-17(2,3)13-5-6-15-11(8-13)7-12-9-14(10-18)21-16(12)19(15)20/h7,9,13,20H,4-6,8H2,1-3H3/q+1
InChIKeyHCZIDDJFACMMFO-UHFFFAOYSA-N
MW301.44 g/mol
LogP3.84
Rot. Bonds2

About 9-hydroxy-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carbonitrile

9-hydroxy-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carbonitrile (PubChem CID 58749622) has the molecular formula C17H21N2OS+ and a molecular weight of 301.44 g/mol. Its IUPAC name is 9-hydroxy-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carbonitrile.

Molecular Properties

Compound Name9-hydroxy-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carbonitrile
PubChem CID58749622
Molecular FormulaC17H21N2OS+
Molecular Weight301.44 g/mol
Exact Mass301.14
IUPAC Name9-hydroxy-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carbonitrile
SMILESCCC(C)(C)C1CCc2c(cc3cc(C#N)sc3[n+]2O)C1
InChIInChI=1S/C17H21N2OS/c1-4-17(2,3)13-5-6-15-11(8-13)7-12-9-14(10-18)21-16(12)19(15)20/h7,9,13,20H,4-6,8H2,1-3H3/q+1
InChIKeyHCZIDDJFACMMFO-UHFFFAOYSA-N
XLogP3.84
TPSA47.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-Amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonitrile
CID 713661
5,6,7,8-Tetrahydrothieno[2,3-b]quinoline
CID 13860831
6-Cyclopropyl-4-(4-fluorophenyl)-2-methylthieno[2,3-b]pyridine-5-carbonitrile
CID 176565764
3-Amino-6-(tert-pentyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonitrile
CID 11572989
3-[(2-Methylpropyl)sulfanyl]-1-(thiophen-2-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 920423
Benzo[4,5]thieno[2,3-b]quinoline-11-carbonitrile
CID 122400153
2-[(4-Tert-butylphenyl)methylsulfanyl]-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1870780
6-Tert-butyl-2-(2-oxopropylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4075957
9-Oxido-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium
CID 15697312
3-Amino-6-ethyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonitrile
CID 5120481
(6S)-3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonitrile
CID 7289599
6-(2-Methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonitrile
CID 11847748

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carbonitrile?
The IUPAC name of 9-hydroxy-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carbonitrile (CID 58749622) is 9-hydroxy-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carbonitrile.
What is the SMILES notation for 9-hydroxy-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carbonitrile?
The canonical SMILES for 9-hydroxy-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carbonitrile is CCC(C)(C)C1CCc2c(cc3cc(C#N)sc3[n+]2O)C1.
What is the InChIKey of 9-hydroxy-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carbonitrile?
The InChIKey is HCZIDDJFACMMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N2OS/c1-4-17(2,3)13-5-6-15-11(8-13)7-12-9-14(10-18)21-16(12)19(15)20/h7,9,13,20H,4-6,8H2,1-3H3/q+1.
What are the key properties of 9-hydroxy-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carbonitrile?
9-hydroxy-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carbonitrile has a molecular weight of 301.44 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-9-ium-2-carbonitrile is sourced from PubChem (CID 58749622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).