5-(2-fluorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C24H24FN3O4S — CID 42840064

About 5-(2-fluorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(2-fluorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42840064) has the molecular formula C24H24FN3O4S and a molecular weight of 469.54 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(2-fluorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 42840064
• Molecular Formula: C24H24FN3O4S
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.15
• IUPAC Name: 5-(2-fluorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCN(Cc1nc2scc(-c3ccccc3F)c2c(=O)[nH]1)CC(O)COCc1ccco1
• InChI: InChI=1S/C24H24FN3O4S/c1-2-9-28(11-16(29)13-31-14-17-6-5-10-32-17)12-21-26-23(30)22-19(15-33-24(22)27-21)18-7-3-4-8-20(18)25/h2-8,10,15-16,29H,1,9,11-14H2,(H,26,27,30)
• InChIKey: YWQNNYALSCEMEK-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 91.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(2-fluorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 42840064) is 5-(2-fluorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(2-fluorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(2-fluorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is C=CCN(Cc1nc2scc(-c3ccccc3F)c2c(=O)[nH]1)CC(O)COCc1ccco1.

What is the InChIKey of 5-(2-fluorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is YWQNNYALSCEMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O4S/c1-2-9-28(11-16(29)13-31-14-17-6-5-10-32-17)12-21-26-23(30)22-19(15-33-24(22)27-21)18-7-3-4-8-20(18)25/h2-8,10,15-16,29H,1,9,11-14H2,(H,26,27,30).

What are the key properties of 5-(2-fluorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?

5-(2-fluorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 469.54 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-fluorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42840064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).