2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenoxy]benzonitrile

C23H20N4O2S — CID 47486377

IUPAC2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenoxy]benzonitrile
SMILESCc1sc2nc(C(C)Nc3ccc(Oc4ccccc4C#N)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C23H20N4O2S/c1-13-15(3)30-23-20(13)22(28)26-21(27-23)14(2)25-17-8-10-18(11-9-17)29-19-7-5-4-6-16(19)12-24/h4-11,14,25H,1-3H3,(H,26,27,28)
InChIKeyHPLKKBRQHPCOBX-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.44
Rot. Bonds5

About 2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenoxy]benzonitrile

2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenoxy]benzonitrile (PubChem CID 47486377) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenoxy]benzonitrile.

Molecular Properties

Compound Name2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenoxy]benzonitrile
PubChem CID47486377
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenoxy]benzonitrile
SMILESCc1sc2nc(C(C)Nc3ccc(Oc4ccccc4C#N)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C23H20N4O2S/c1-13-15(3)30-23-20(13)22(28)26-21(27-23)14(2)25-17-8-10-18(11-9-17)29-19-7-5-4-6-16(19)12-24/h4-11,14,25H,1-3H3,(H,26,27,28)
InChIKeyHPLKKBRQHPCOBX-UHFFFAOYSA-N
XLogP5.44
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenoxy]benzonitrile?
The IUPAC name of 2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenoxy]benzonitrile (CID 47486377) is 2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenoxy]benzonitrile.
What is the SMILES notation for 2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenoxy]benzonitrile?
The canonical SMILES for 2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenoxy]benzonitrile is Cc1sc2nc(C(C)Nc3ccc(Oc4ccccc4C#N)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenoxy]benzonitrile?
The InChIKey is HPLKKBRQHPCOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-13-15(3)30-23-20(13)22(28)26-21(27-23)14(2)25-17-8-10-18(11-9-17)29-19-7-5-4-6-16(19)12-24/h4-11,14,25H,1-3H3,(H,26,27,28).
What are the key properties of 2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenoxy]benzonitrile?
2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenoxy]benzonitrile has a molecular weight of 416.51 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethylamino]phenoxy]benzonitrile is sourced from PubChem (CID 47486377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).