2-[hydroxy(pyrimidin-2-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol

C13H12N2O4S — CID 176917315

IUPAC2-[hydroxy(pyrimidin-2-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
SMILESO=S1(=O)c2ccccc2C(O)C1C(O)c1ncccn1
InChIInChI=1S/C13H12N2O4S/c16-10-8-4-1-2-5-9(8)20(18,19)12(10)11(17)13-14-6-3-7-15-13/h1-7,10-12,16-17H
InChIKeyGHVXYBOTUOYXDS-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.40
Rot. Bonds2

About 2-[hydroxy(pyrimidin-2-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol

2-[hydroxy(pyrimidin-2-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol (PubChem CID 176917315) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-[hydroxy(pyrimidin-2-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-[hydroxy(pyrimidin-2-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
PubChem CID176917315
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name2-[hydroxy(pyrimidin-2-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
SMILESO=S1(=O)c2ccccc2C(O)C1C(O)c1ncccn1
InChIInChI=1S/C13H12N2O4S/c16-10-8-4-1-2-5-9(8)20(18,19)12(10)11(17)13-14-6-3-7-15-13/h1-7,10-12,16-17H
InChIKeyGHVXYBOTUOYXDS-UHFFFAOYSA-N
XLogP0.40
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 172578584
ethane;2-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol;methanol
CID 177064999
2-[[3,5-bis(trifluoromethyl)phenyl]-propoxymethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 176917307
(3R,4R)-2-methyl-1,1-dioxo-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol
CID 51690821
9lambda6,18lambda6-dithiapentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3,5,7,12,14,16-hexaene 9,9,18,18-tetraoxide
CID 822348
1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol
CID 42649585
2-[1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 176917310
cyclohexyl(pyrimidin-2-yl)methanol
CID 60798580
(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 94848528
(3S,4S)-1,1-dioxo-2,3-bis(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol
CID 41064319
(3R,4R)-2-(2-hydroxyethyl)-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol
CID 51690820
1,1-dioxo-2-(pyrimidine-2-carbonyl)-1-benzothiophen-3-one
CID 91536083

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(pyrimidin-2-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol?
The IUPAC name of 2-[hydroxy(pyrimidin-2-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol (CID 176917315) is 2-[hydroxy(pyrimidin-2-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol.
What is the SMILES notation for 2-[hydroxy(pyrimidin-2-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol?
The canonical SMILES for 2-[hydroxy(pyrimidin-2-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol is O=S1(=O)c2ccccc2C(O)C1C(O)c1ncccn1.
What is the InChIKey of 2-[hydroxy(pyrimidin-2-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol?
The InChIKey is GHVXYBOTUOYXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-10-8-4-1-2-5-9(8)20(18,19)12(10)11(17)13-14-6-3-7-15-13/h1-7,10-12,16-17H.
What are the key properties of 2-[hydroxy(pyrimidin-2-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol?
2-[hydroxy(pyrimidin-2-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol has a molecular weight of 292.32 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(pyrimidin-2-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol is sourced from PubChem (CID 176917315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).