3-fluoroprop-1-ene;6-[(E)-hex-2-en-5-yn-2-yl]-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one

C28H32FN3O3S — CID 142235321

About 3-fluoroprop-1-ene;6-[(E)-hex-2-en-5-yn-2-yl]-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one

3-fluoroprop-1-ene;6-[(E)-hex-2-en-5-yn-2-yl]-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 142235321) has the molecular formula C28H32FN3O3S and a molecular weight of 509.65 g/mol. Its IUPAC name is 3-fluoroprop-1-ene;6-[(E)-hex-2-en-5-yn-2-yl]-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-fluoroprop-1-ene;6-[(E)-hex-2-en-5-yn-2-yl]-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
• PubChem CID: 142235321
• Molecular Formula: C28H32FN3O3S
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.21
• IUPAC Name: 3-fluoroprop-1-ene;6-[(E)-hex-2-en-5-yn-2-yl]-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
• SMILES: C#CC/C=C(\C)c1cc2ncn(-c3ccc(OCCN4CCCC4)c(OC)c3)c(=O)c2s1.C=CCF
• InChI: InChI=1S/C25H27N3O3S.C3H5F/c1-4-5-8-18(2)23-16-20-24(32-23)25(29)28(17-26-20)19-9-10-21(22(15-19)30-3)31-14-13-27-11-6-7-12-27;1-2-3-4/h1,8-10,15-17H,5-7,11-14H2,2-3H3;2H,1,3H2/b18-8+
• InChIKey: MSBPUXCABNFPEZ-JUIXXEQESA-N
• XLogP: 5.50
• TPSA: 56.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoroprop-1-ene;6-[(E)-hex-2-en-5-yn-2-yl]-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one?

The IUPAC name of 3-fluoroprop-1-ene;6-[(E)-hex-2-en-5-yn-2-yl]-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one (CID 142235321) is 3-fluoroprop-1-ene;6-[(E)-hex-2-en-5-yn-2-yl]-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 3-fluoroprop-1-ene;6-[(E)-hex-2-en-5-yn-2-yl]-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one?

The canonical SMILES for 3-fluoroprop-1-ene;6-[(E)-hex-2-en-5-yn-2-yl]-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one is C#CC/C=C(\C)c1cc2ncn(-c3ccc(OCCN4CCCC4)c(OC)c3)c(=O)c2s1.C=CCF.

What is the InChIKey of 3-fluoroprop-1-ene;6-[(E)-hex-2-en-5-yn-2-yl]-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one?

The InChIKey is MSBPUXCABNFPEZ-JUIXXEQESA-N. The full InChI is InChI=1S/C25H27N3O3S.C3H5F/c1-4-5-8-18(2)23-16-20-24(32-23)25(29)28(17-26-20)19-9-10-21(22(15-19)30-3)31-14-13-27-11-6-7-12-27;1-2-3-4/h1,8-10,15-17H,5-7,11-14H2,2-3H3;2H,1,3H2/b18-8+;.

What are the key properties of 3-fluoroprop-1-ene;6-[(E)-hex-2-en-5-yn-2-yl]-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one?

3-fluoroprop-1-ene;6-[(E)-hex-2-en-5-yn-2-yl]-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 509.65 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoroprop-1-ene;6-[(E)-hex-2-en-5-yn-2-yl]-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 142235321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).