3-[3-chloro-4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]cyclohexa-1,3-dien-5-yn-1-yl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one

C25H19Cl2N3O3S — CID 89183142

About 3-[3-chloro-4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]cyclohexa-1,3-dien-5-yn-1-yl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one

3-[3-chloro-4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]cyclohexa-1,3-dien-5-yn-1-yl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 89183142) has the molecular formula C25H19Cl2N3O3S and a molecular weight of 512.42 g/mol. Its IUPAC name is 3-[3-chloro-4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]cyclohexa-1,3-dien-5-yn-1-yl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]cyclohexa-1,3-dien-5-yn-1-yl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
• PubChem CID: 89183142
• Molecular Formula: C25H19Cl2N3O3S
• Molecular Weight: 512.42 g/mol
• Exact Mass: 511.05
• IUPAC Name: 3-[3-chloro-4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]cyclohexa-1,3-dien-5-yn-1-yl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
• SMILES: O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1c#cc(OCCN2CC3(COC3)C2)c(Cl)c1
• InChI: InChI=1S/C25H19Cl2N3O3S/c26-17-3-1-16(2-4-17)22-10-20-23(34-22)24(31)30(15-28-20)18-5-6-21(19(27)9-18)33-8-7-29-11-25(12-29)13-32-14-25/h1-4,9-10,15H,7-8,11-14H2
• InChIKey: OUVNUFRHCHQLBZ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 56.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.42
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]cyclohexa-1,3-dien-5-yn-1-yl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one?

The IUPAC name of 3-[3-chloro-4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]cyclohexa-1,3-dien-5-yn-1-yl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one (CID 89183142) is 3-[3-chloro-4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]cyclohexa-1,3-dien-5-yn-1-yl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 3-[3-chloro-4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]cyclohexa-1,3-dien-5-yn-1-yl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one?

The canonical SMILES for 3-[3-chloro-4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]cyclohexa-1,3-dien-5-yn-1-yl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one is O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1c#cc(OCCN2CC3(COC3)C2)c(Cl)c1.

What is the InChIKey of 3-[3-chloro-4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]cyclohexa-1,3-dien-5-yn-1-yl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one?

The InChIKey is OUVNUFRHCHQLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O3S/c26-17-3-1-16(2-4-17)22-10-20-23(34-22)24(31)30(15-28-20)18-5-6-21(19(27)9-18)33-8-7-29-11-25(12-29)13-32-14-25/h1-4,9-10,15H,7-8,11-14H2.

What are the key properties of 3-[3-chloro-4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]cyclohexa-1,3-dien-5-yn-1-yl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one?

3-[3-chloro-4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]cyclohexa-1,3-dien-5-yn-1-yl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 512.42 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]cyclohexa-1,3-dien-5-yn-1-yl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 89183142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).