2-(5-amino-2-propoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one

C15H15N3O2S — CID 139672525

IUPAC2-(5-amino-2-propoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCCOc1ccc(N)cc1-c1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C15H15N3O2S/c1-2-6-20-12-4-3-9(16)8-10(12)14-17-11-5-7-21-13(11)15(19)18-14/h3-5,7-8H,2,6,16H2,1H3,(H,17,18,19)
InChIKeyNNXVRTPCCKZNQE-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.02
Rot. Bonds4

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

2-(5-amino-2-propoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 139672525) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(5-amino-2-propoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(5-amino-2-propoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID139672525
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name2-(5-amino-2-propoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCCOc1ccc(N)cc1-c1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C15H15N3O2S/c1-2-6-20-12-4-3-9(16)8-10(12)14-17-11-5-7-21-13(11)15(19)18-14/h3-5,7-8H,2,6,16H2,1H3,(H,17,18,19)
InChIKeyNNXVRTPCCKZNQE-UHFFFAOYSA-N
XLogP3.02
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-propoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(5-amino-2-propoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 139672525) is 2-(5-amino-2-propoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(5-amino-2-propoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(5-amino-2-propoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one is CCCOc1ccc(N)cc1-c1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-(5-amino-2-propoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is NNXVRTPCCKZNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-2-6-20-12-4-3-9(16)8-10(12)14-17-11-5-7-21-13(11)15(19)18-14/h3-5,7-8H,2,6,16H2,1H3,(H,17,18,19).
What are the key properties of 2-(5-amino-2-propoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one?
2-(5-amino-2-propoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 301.37 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-propoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 139672525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).