2-cyclopropyl-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C16H14N2O2S — CID 47069389

IUPAC2-cyclopropyl-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3nc(C4CC4)[nH]c(=O)c23)cc1
InChIInChI=1S/C16H14N2O2S/c1-20-11-6-4-9(5-7-11)12-8-21-16-13(12)15(19)17-14(18-16)10-2-3-10/h4-8,10H,2-3H2,1H3,(H,17,18,19)
InChIKeyMXKWMVRJFXMHPP-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.54
Rot. Bonds3

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

2-cyclopropyl-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 47069389) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-cyclopropyl-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-cyclopropyl-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID47069389
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-cyclopropyl-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3nc(C4CC4)[nH]c(=O)c23)cc1
InChIInChI=1S/C16H14N2O2S/c1-20-11-6-4-9(5-7-11)12-8-21-16-13(12)15(19)17-14(18-16)10-2-3-10/h4-8,10H,2-3H2,1H3,(H,17,18,19)
InChIKeyMXKWMVRJFXMHPP-UHFFFAOYSA-N
XLogP3.54
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-cyclopropyl-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 47069389) is 2-cyclopropyl-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-cyclopropyl-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-cyclopropyl-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2csc3nc(C4CC4)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-cyclopropyl-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MXKWMVRJFXMHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-20-11-6-4-9(5-7-11)12-8-21-16-13(12)15(19)17-14(18-16)10-2-3-10/h4-8,10H,2-3H2,1H3,(H,17,18,19).
What are the key properties of 2-cyclopropyl-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-cyclopropyl-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 298.37 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 47069389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).