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

C22H18N4O3S — CID 162676477

IUPACN-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)cc3)nc3ccsc23)c1
InChIInChI=1S/C22H18N4O3S/c1-3-19(27)23-15-5-4-6-17(13-15)29-21-20-18(11-12-30-20)25-22(26-21)24-14-7-9-16(28-2)10-8-14/h3-13H,1H2,2H3,(H,23,27)(H,24,25,26)
InChIKeyPADZZBHDKWJGKM-UHFFFAOYSA-N
MW418.48 g/mol
LogP5.36
Rot. Bonds7

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

N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 162676477) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID162676477
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC NameN-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)cc3)nc3ccsc23)c1
InChIInChI=1S/C22H18N4O3S/c1-3-19(27)23-15-5-4-6-17(13-15)29-21-20-18(11-12-30-20)25-22(26-21)24-14-7-9-16(28-2)10-8-14/h3-13H,1H2,2H3,(H,23,27)(H,24,25,26)
InChIKeyPADZZBHDKWJGKM-UHFFFAOYSA-N
XLogP5.36
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-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 N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 162676477) is N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)cc3)nc3ccsc23)c1.
What is the InChIKey of N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is PADZZBHDKWJGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-3-19(27)23-15-5-4-6-17(13-15)29-21-20-18(11-12-30-20)25-22(26-21)24-14-7-9-16(28-2)10-8-14/h3-13H,1H2,2H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 418.48 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 162676477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).