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

C25H24N4O3S — CID 162660650

IUPAC(E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide
SMILESCCC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)cc3)nc3ccsc23)c1
InChIInChI=1S/C25H24N4O3S/c1-3-4-5-9-22(30)26-18-7-6-8-20(16-18)32-24-23-21(14-15-33-23)28-25(29-24)27-17-10-12-19(31-2)13-11-17/h5-16H,3-4H2,1-2H3,(H,26,30)(H,27,28,29)/b9-5+
InChIKeyRQPUIXIBLAVYIN-WEVVVXLNSA-N
MW460.56 g/mol
LogP6.53
Rot. Bonds9

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

(E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide (PubChem CID 162660650) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is (E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide
PubChem CID162660650
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name(E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide
SMILESCCC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)cc3)nc3ccsc23)c1
InChIInChI=1S/C25H24N4O3S/c1-3-4-5-9-22(30)26-18-7-6-8-20(16-18)32-24-23-21(14-15-33-23)28-25(29-24)27-17-10-12-19(31-2)13-11-17/h5-16H,3-4H2,1-2H3,(H,26,30)(H,27,28,29)/b9-5+
InChIKeyRQPUIXIBLAVYIN-WEVVVXLNSA-N
XLogP6.53
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 56.53
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide?
The IUPAC name of (E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide (CID 162660650) is (E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide.
What is the SMILES notation for (E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide?
The canonical SMILES for (E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide is CCC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)cc3)nc3ccsc23)c1.
What is the InChIKey of (E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide?
The InChIKey is RQPUIXIBLAVYIN-WEVVVXLNSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-3-4-5-9-22(30)26-18-7-6-8-20(16-18)32-24-23-21(14-15-33-23)28-25(29-24)27-17-10-12-19(31-2)13-11-17/h5-16H,3-4H2,1-2H3,(H,26,30)(H,27,28,29)/b9-5+.
What are the key properties of (E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide?
(E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide has a molecular weight of 460.56 g/mol, XLogP of 6.53, 9 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]hex-2-enamide is sourced from PubChem (CID 162660650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).