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

C22H18N4O3S — CID 162667534

IUPACN-[3-[2-(3-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OC)c3)nc3ccsc23)c1
InChIInChI=1S/C22H18N4O3S/c1-3-19(27)23-14-6-5-9-17(13-14)29-21-20-18(10-11-30-20)25-22(26-21)24-15-7-4-8-16(12-15)28-2/h3-13H,1H2,2H3,(H,23,27)(H,24,25,26)
InChIKeyFRRYSADCCQUBKJ-UHFFFAOYSA-N
MW418.48 g/mol
LogP5.36
Rot. Bonds7

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

N-[3-[2-(3-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 162667534) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[3-[2-(3-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-(3-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID162667534
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC NameN-[3-[2-(3-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OC)c3)nc3ccsc23)c1
InChIInChI=1S/C22H18N4O3S/c1-3-19(27)23-14-6-5-9-17(13-14)29-21-20-18(10-11-30-20)25-22(26-21)24-15-7-4-8-16(12-15)28-2/h3-13H,1H2,2H3,(H,23,27)(H,24,25,26)
InChIKeyFRRYSADCCQUBKJ-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-(3-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

Related Compounds

Olmutinib
CID 54758501
N-[3-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 89541015
N-[3-[2-[4-(2-morpholin-4-ylethoxy)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 89541633
2-(Methylsulfanyl)-4-phenoxythieno[3,2-d]pyrimidine
CID 1484663
4-(4-Methoxyphenoxy)-2-(methylsulfanyl)thieno[3,2-d]pyrimidine
CID 1484666
1-(4-fluorophenyl)-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 145974888
1-(4-fluorophenyl)-4-methyl-6-oxo-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)pyridazine-3-carboxamide
CID 145977619
7-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one
CID 149047394
7-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one
CID 153040991
Thi-DPPY
CID 156014173
N-[3-[2-[4-(3-morpholin-4-ylpropylsulfanyl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 156018715
N-[3-[2-[4-(3-morpholin-4-ylpropoxy)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 156019771

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-(3-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 162667534) is N-[3-[2-(3-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-(3-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-(3-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OC)c3)nc3ccsc23)c1.
What is the InChIKey of N-[3-[2-(3-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is FRRYSADCCQUBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-3-19(27)23-14-6-5-9-17(13-14)29-21-20-18(10-11-30-20)25-22(26-21)24-15-7-4-8-16(12-15)28-2/h3-13H,1H2,2H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[3-[2-(3-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-(3-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-(3-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 162667534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).