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'}

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Related Compounds

(E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide
CID 162654768
N-[3-[2-[4-(dimethoxyphosphorylmethyl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 56646772
N-[3-[2-[(6-methylsulfanyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;hydrate
CID 157227201
(E)-N-[3-[2-(3-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide
CID 162675094
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 56646144
N-[3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 56645136
N-[3-[2-(methylamino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide
CID 46948470
N-[3-[2-(3-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-methylbut-2-enamide
CID 162658973
N-[3-[2-(4-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
CID 135329617
N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide
CID 130337584
(E)-N-[3-[2-[(1-methylpyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide
CID 162658010
4-(3-aminophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine;2-chloro-4-(3-nitrophenoxy)thieno[3,2-d]pyrimidine;2,4-dichlorothieno[3,2-d]pyrimidine;iron;4-(4-methylpiperazin-1-yl)aniline;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)thieno[3,2-d]pyrimidin-2-amine;3-nitrophenol;prop-2-enoyl chloride
CID 158732399

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).