1-(2-hydroxyphenyl)-3-thieno[2,3-b]quinolin-2-ylpropane-1,3-dione

C20H13NO3S — CID 139237648

IUPAC1-(2-hydroxyphenyl)-3-thieno[2,3-b]quinolin-2-ylpropane-1,3-dione
SMILESO=C(CC(=O)c1ccccc1O)c1cc2cc3ccccc3nc2s1
InChIInChI=1S/C20H13NO3S/c22-16-8-4-2-6-14(16)17(23)11-18(24)19-10-13-9-12-5-1-3-7-15(12)21-20(13)25-19/h1-10,22H,11H2
InChIKeyAKDUTPTZCXGNNG-UHFFFAOYSA-N
MW347.40 g/mol
LogP4.61
Rot. Bonds4

About 1-(2-hydroxyphenyl)-3-thieno[2,3-b]quinolin-2-ylpropane-1,3-dione

1-(2-hydroxyphenyl)-3-thieno[2,3-b]quinolin-2-ylpropane-1,3-dione (PubChem CID 139237648) has the molecular formula C20H13NO3S and a molecular weight of 347.40 g/mol. Its IUPAC name is 1-(2-hydroxyphenyl)-3-thieno[2,3-b]quinolin-2-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-(2-hydroxyphenyl)-3-thieno[2,3-b]quinolin-2-ylpropane-1,3-dione
PubChem CID139237648
Molecular FormulaC20H13NO3S
Molecular Weight347.40 g/mol
Exact Mass347.06
IUPAC Name1-(2-hydroxyphenyl)-3-thieno[2,3-b]quinolin-2-ylpropane-1,3-dione
SMILESO=C(CC(=O)c1ccccc1O)c1cc2cc3ccccc3nc2s1
InChIInChI=1S/C20H13NO3S/c22-16-8-4-2-6-14(16)17(23)11-18(24)19-10-13-9-12-5-1-3-7-15(12)21-20(13)25-19/h1-10,22H,11H2
InChIKeyAKDUTPTZCXGNNG-UHFFFAOYSA-N
XLogP4.61
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

phenyl(thieno[2,3-b]quinolin-2-yl)methanone
CID 5178943
N'-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]quinoline-2-carbohydrazide
CID 1485303
7-methylthieno[2,3-b]quinoline-2-carboxylate
CID 4126375
1-(2-hydroxyphenyl)-3-[6-[3-(2-hydroxyphenyl)-3-oxopropanoyl]-2-pyridinyl]propane-1,3-dione
CID 102441165
1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione
CID 10354535
ethyl 7-methylthieno[2,3-b]quinoline-2-carboxylate
CID 778240
1,4-bis(2-hydroxyphenyl)butane-1,4-dione
CID 3624355
6-fluorothieno[2,3-b]quinoline-2-carboxylic acid
CID 44754716
N-(2-aminoethyl)-6-tert-butylthieno[2,3-b]quinoline-2-carboxamide;benzene
CID 143292872
acridine
CID 21226281
2-[2-(3-hydroxyquinolin-2-yl)acetyl]benzaldehyde
CID 88978638
1-(2-chlorophenyl)-3-(2,4-dihydroxyphenyl)propane-1,3-dione
CID 52916523

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyphenyl)-3-thieno[2,3-b]quinolin-2-ylpropane-1,3-dione?
The IUPAC name of 1-(2-hydroxyphenyl)-3-thieno[2,3-b]quinolin-2-ylpropane-1,3-dione (CID 139237648) is 1-(2-hydroxyphenyl)-3-thieno[2,3-b]quinolin-2-ylpropane-1,3-dione.
What is the SMILES notation for 1-(2-hydroxyphenyl)-3-thieno[2,3-b]quinolin-2-ylpropane-1,3-dione?
The canonical SMILES for 1-(2-hydroxyphenyl)-3-thieno[2,3-b]quinolin-2-ylpropane-1,3-dione is O=C(CC(=O)c1ccccc1O)c1cc2cc3ccccc3nc2s1.
What is the InChIKey of 1-(2-hydroxyphenyl)-3-thieno[2,3-b]quinolin-2-ylpropane-1,3-dione?
The InChIKey is AKDUTPTZCXGNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO3S/c22-16-8-4-2-6-14(16)17(23)11-18(24)19-10-13-9-12-5-1-3-7-15(12)21-20(13)25-19/h1-10,22H,11H2.
What are the key properties of 1-(2-hydroxyphenyl)-3-thieno[2,3-b]quinolin-2-ylpropane-1,3-dione?
1-(2-hydroxyphenyl)-3-thieno[2,3-b]quinolin-2-ylpropane-1,3-dione has a molecular weight of 347.40 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyphenyl)-3-thieno[2,3-b]quinolin-2-ylpropane-1,3-dione is sourced from PubChem (CID 139237648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).