(E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide

C23H20N4O3S — CID 162654768

IUPAC(E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide
SMILESC/C=C/C(=O)NC1=CC(=CC=C1)OC2=NC(=NC3=C2SC=C3)NC4=CC=C(C=C4)OC
InChIInChI=1S/C23H20N4O3S/c1-3-5-20(28)24-16-6-4-7-18(14-16)30-22-21-19(12-13-31-21)26-23(27-22)25-15-8-10-17(29-2)11-9-15/h3-14H,1-2H3,(H,24,28)(H,25,26,27)/b5-3+
InChIKeyULHAFGDBHJFFJU-HWKANZROSA-N
MW432.50 g/mol
LogP5.00
Rot. Bonds7

About (E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide

(E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide (PubChem CID 162654768) has the molecular formula C23H20N4O3S and a molecular weight of 432.50 g/mol. Its IUPAC name is (E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide
PubChem CID162654768
Molecular FormulaC23H20N4O3S
Molecular Weight432.50 g/mol
Exact Mass432.13
IUPAC Name(E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide
SMILESC/C=C/C(=O)NC1=CC(=CC=C1)OC2=NC(=NC3=C2SC=C3)NC4=CC=C(C=C4)OC
InChIInChI=1S/C23H20N4O3S/c1-3-5-20(28)24-16-6-4-7-18(14-16)30-22-21-19(12-13-31-21)26-23(27-22)25-15-8-10-17(29-2)11-9-15/h3-14H,1-2H3,(H,24,28)(H,25,26,27)/b5-3+
InChIKeyULHAFGDBHJFFJU-HWKANZROSA-N
XLogP5.00
TPSA114.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity614

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide 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 (E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide?
The IUPAC name of (E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide (CID 162654768) is (E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide?
The canonical SMILES for (E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide is C/C=C/C(=O)NC1=CC(=CC=C1)OC2=NC(=NC3=C2SC=C3)NC4=CC=C(C=C4)OC.
What is the InChIKey of (E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide?
The InChIKey is ULHAFGDBHJFFJU-HWKANZROSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-3-5-20(28)24-16-6-4-7-18(14-16)30-22-21-19(12-13-31-21)26-23(27-22)25-15-8-10-17(29-2)11-9-15/h3-14H,1-2H3,(H,24,28)(H,25,26,27)/b5-3+.
What are the key properties of (E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide?
(E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide has a molecular weight of 432.50 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide is sourced from PubChem (CID 162654768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).