3-[3-chloro-4-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one

C26H23Cl2N3O3S — CID 70983515

IUPAC3-[3-chloro-4-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc(OCCCN2CC3(COC3)C2)c(Cl)c1
InChIInChI=1S/C26H23Cl2N3O3S/c27-18-4-2-17(3-5-18)23-11-21-24(35-23)25(32)31(16-29-21)19-6-7-22(20(28)10-19)34-9-1-8-30-12-26(13-30)14-33-15-26/h2-7,10-11,16H,1,8-9,12-15H2
InChIKeyIWQZBVCDYXKLCF-UHFFFAOYSA-N
MW528.46 g/mol
LogP5.52
Rot. Bonds7

About 3-[3-chloro-4-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one

3-[3-chloro-4-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 70983515) has the molecular formula C26H23Cl2N3O3S and a molecular weight of 528.46 g/mol. Its IUPAC name is 3-[3-chloro-4-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-chloro-4-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID70983515
Molecular FormulaC26H23Cl2N3O3S
Molecular Weight528.46 g/mol
Exact Mass527.08
IUPAC Name3-[3-chloro-4-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc(OCCCN2CC3(COC3)C2)c(Cl)c1
InChIInChI=1S/C26H23Cl2N3O3S/c27-18-4-2-17(3-5-18)23-11-21-24(35-23)25(32)31(16-29-21)19-6-7-22(20(28)10-19)34-9-1-8-30-12-26(13-30)14-33-15-26/h2-7,10-11,16H,1,8-9,12-15H2
InChIKeyIWQZBVCDYXKLCF-UHFFFAOYSA-N
XLogP5.52
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.46
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980805
6-(4-hydroxyphenyl)-3-[3-methoxy-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethoxy]phenyl]thieno[3,2-d]pyrimidin-4-one
CID 71007305
6-(4-chlorophenyl)-3-[4-(3-ethyl-1-methylpyrrolidin-3-yl)oxy-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 142235367
3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 58980879
6-(4-chlorophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
CID 58696522
6-(4-chlorophenyl)-3-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 16718702
6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
CID 44533022
3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid
CID 71196669
6-(4-hydroxyphenyl)-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 123876762
6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
CID 58696538
6-(4-chlorophenyl)-3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 69372914

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[3-chloro-4-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one (CID 70983515) is 3-[3-chloro-4-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-chloro-4-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-chloro-4-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one is O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc(OCCCN2CC3(COC3)C2)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is IWQZBVCDYXKLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O3S/c27-18-4-2-17(3-5-18)23-11-21-24(35-23)25(32)31(16-29-21)19-6-7-22(20(28)10-19)34-9-1-8-30-12-26(13-30)14-33-15-26/h2-7,10-11,16H,1,8-9,12-15H2.
What are the key properties of 3-[3-chloro-4-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one?
3-[3-chloro-4-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 528.46 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 70983515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).