6-bromo-2-(1-hydroxyethenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C9H7BrN2O2S — CID 70297669

IUPAC6-bromo-2-(1-hydroxyethenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=C(O)c1nc2sc(Br)c(C)c2c(=O)[nH]1
InChIInChI=1S/C9H7BrN2O2S/c1-3-5-8(14)11-7(4(2)13)12-9(5)15-6(3)10/h13H,2H2,1H3,(H,11,12,14)
InChIKeyGFCYPOKINSAZKY-UHFFFAOYSA-N
MW287.14 g/mol
LogP2.58
Rot. Bonds1

About 6-bromo-2-(1-hydroxyethenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

6-bromo-2-(1-hydroxyethenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 70297669) has the molecular formula C9H7BrN2O2S and a molecular weight of 287.14 g/mol. Its IUPAC name is 6-bromo-2-(1-hydroxyethenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-bromo-2-(1-hydroxyethenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID70297669
Molecular FormulaC9H7BrN2O2S
Molecular Weight287.14 g/mol
Exact Mass285.94
IUPAC Name6-bromo-2-(1-hydroxyethenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=C(O)c1nc2sc(Br)c(C)c2c(=O)[nH]1
InChIInChI=1S/C9H7BrN2O2S/c1-3-5-8(14)11-7(4(2)13)12-9(5)15-6(3)10/h13H,2H2,1H3,(H,11,12,14)
InChIKeyGFCYPOKINSAZKY-UHFFFAOYSA-N
XLogP2.58
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1-hydroxyethenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 143679539
5,6-dibromo-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 59298470
5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 142673136
2-(1-hydroxyethenyl)-5-(4-methyl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 70299663
6-tert-butyl-2-(1-hydroxyethenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 70300049
(E)-3-(4-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 7912626
3-(3-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 4006309
2-(1-hydroxyethenyl)-5-pyrazin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 70301164
ethyl 5-methyl-4-oxo-6-pentyl-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 13194302
2-[1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4883022
5,6-diethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 143679465
2-(2-bromoethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 93213436

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(1-hydroxyethenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-bromo-2-(1-hydroxyethenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 70297669) is 6-bromo-2-(1-hydroxyethenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-bromo-2-(1-hydroxyethenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-bromo-2-(1-hydroxyethenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is C=C(O)c1nc2sc(Br)c(C)c2c(=O)[nH]1.
What is the InChIKey of 6-bromo-2-(1-hydroxyethenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GFCYPOKINSAZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2S/c1-3-5-8(14)11-7(4(2)13)12-9(5)15-6(3)10/h13H,2H2,1H3,(H,11,12,14).
What are the key properties of 6-bromo-2-(1-hydroxyethenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
6-bromo-2-(1-hydroxyethenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 287.14 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1-hydroxyethenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 70297669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).