N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C23H18N4O4S — CID 56646144

About N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 56646144) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
• PubChem CID: 56646144
• Molecular Formula: C23H18N4O4S
• Molecular Weight: 446.49 g/mol
• Exact Mass: 446.10
• IUPAC Name: N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(c3)OCCO4)nc3ccsc23)c1
• InChI: InChI=1S/C23H18N4O4S/c1-2-20(28)24-14-4-3-5-16(12-14)31-22-21-17(8-11-32-21)26-23(27-22)25-15-6-7-18-19(13-15)30-10-9-29-18/h2-8,11-13H,1,9-10H2,(H,24,28)(H,25,26,27)
• InChIKey: BZXKVZASJWKLPS-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.49
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 56646144) is N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(c3)OCCO4)nc3ccsc23)c1.

What is the InChIKey of N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The InChIKey is BZXKVZASJWKLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-2-20(28)24-14-4-3-5-16(12-14)31-22-21-17(8-11-32-21)26-23(27-22)25-15-6-7-18-19(13-15)30-10-9-29-18/h2-8,11-13H,1,9-10H2,(H,24,28)(H,25,26,27).

What are the key properties of N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 446.49 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 56646144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).