2-(3,4-dihydroxyphenyl)-5-(2-methylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one

C16H16N2O3S — CID 176513898

IUPAC2-(3,4-dihydroxyphenyl)-5-(2-methylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)Cc1csc2nc(-c3ccc(O)c(O)c3)[nH]c(=O)c12
InChIInChI=1S/C16H16N2O3S/c1-8(2)5-10-7-22-16-13(10)15(21)17-14(18-16)9-3-4-11(19)12(20)6-9/h3-4,6-8,19-20H,5H2,1-2H3,(H,17,18,21)
InChIKeyIZXBHHPREQJKPY-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.26
Rot. Bonds3

About 2-(3,4-dihydroxyphenyl)-5-(2-methylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-(3,4-dihydroxyphenyl)-5-(2-methylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 176513898) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5-(2-methylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-5-(2-methylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID176513898
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name2-(3,4-dihydroxyphenyl)-5-(2-methylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)Cc1csc2nc(-c3ccc(O)c(O)c3)[nH]c(=O)c12
InChIInChI=1S/C16H16N2O3S/c1-8(2)5-10-7-22-16-13(10)15(21)17-14(18-16)9-3-4-11(19)12(20)6-9/h3-4,6-8,19-20H,5H2,1-2H3,(H,17,18,21)
InChIKeyIZXBHHPREQJKPY-UHFFFAOYSA-N
XLogP3.26
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-(2-methylpropyl)-2-thiophen-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47297455
5-(2-methylpropyl)-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47007200
5-(2-methylpropyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 167817151
5-(2-methylpropyl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 60528030
2-(3,4-dihydroxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 136889104
2-(4-chlorophenyl)-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82104612
4-amino-2-(3,4-dihydroxyphenyl)-5-ethyl-1H-pyrimidin-6-one
CID 136938581
N-(furan-2-ylmethyl)-2-[5-(2-methylpropyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide
CID 51087508
2-(3,4-dihydroxyphenyl)-5-iodo-4-propyl-1H-pyrimidin-6-one
CID 136889112
2-(3,4-dihydroxyphenyl)-4-propyl-1H-pyrimidin-6-one
CID 136938589
5-(4-ethylphenyl)-2-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888109
12-(3,4-dihydroxyphenyl)-4-propan-2-yl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
CID 137228000

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5-(2-methylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-5-(2-methylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 176513898) is 2-(3,4-dihydroxyphenyl)-5-(2-methylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5-(2-methylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5-(2-methylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one is CC(C)Cc1csc2nc(-c3ccc(O)c(O)c3)[nH]c(=O)c12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5-(2-methylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IZXBHHPREQJKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-8(2)5-10-7-22-16-13(10)15(21)17-14(18-16)9-3-4-11(19)12(20)6-9/h3-4,6-8,19-20H,5H2,1-2H3,(H,17,18,21).
What are the key properties of 2-(3,4-dihydroxyphenyl)-5-(2-methylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-(3,4-dihydroxyphenyl)-5-(2-methylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 316.38 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-5-(2-methylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 176513898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).