3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-4-oxothieno[3,2-d]pyrimidine-6-carbaldehyde

C21H21N3O3S — CID 76627193

IUPAC3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-4-oxothieno[3,2-d]pyrimidine-6-carbaldehyde
SMILESCN1C2CCC1CC(Oc1ccc(-n3cnc4cc(C=O)sc4c3=O)cc1)C2
InChIInChI=1S/C21H21N3O3S/c1-23-14-2-3-15(23)9-17(8-14)27-16-6-4-13(5-7-16)24-12-22-19-10-18(11-25)28-20(19)21(24)26/h4-7,10-12,14-15,17H,2-3,8-9H2,1H3
InChIKeySKEZGCDHXPBWNC-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.26
Rot. Bonds4

About 3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-4-oxothieno[3,2-d]pyrimidine-6-carbaldehyde

3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-4-oxothieno[3,2-d]pyrimidine-6-carbaldehyde (PubChem CID 76627193) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-4-oxothieno[3,2-d]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-4-oxothieno[3,2-d]pyrimidine-6-carbaldehyde
PubChem CID76627193
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-4-oxothieno[3,2-d]pyrimidine-6-carbaldehyde
SMILESCN1C2CCC1CC(Oc1ccc(-n3cnc4cc(C=O)sc4c3=O)cc1)C2
InChIInChI=1S/C21H21N3O3S/c1-23-14-2-3-15(23)9-17(8-14)27-16-6-4-13(5-7-16)24-12-22-19-10-18(11-25)28-20(19)21(24)26/h4-7,10-12,14-15,17H,2-3,8-9H2,1H3
InChIKeySKEZGCDHXPBWNC-UHFFFAOYSA-N
XLogP3.26
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[(E)-1-hydroxypent-2-en-3-yl]-3-[4-[[(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one
CID 154556044
3-[4-[[8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-6-(3-hydroxybut-1-ynyl)thieno[3,2-d]pyrimidin-4-one
CID 24969505
6-[cyclopentyl(hydroxy)methyl]-3-[4-[[(3R,7R)-2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]oxy]phenyl]thieno[3,2-d]pyrimidin-4-one
CID 143525810
3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-5-methylquinazolin-4-one
CID 172752765
(1R,5S)-8-methyl-3-phenoxy-8-azabicyclo[3.2.1]octane
CID 21116177
(1R,5S)-3-(3,4-dichlorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane
CID 11616396
3-(4-bromophenyl)-10-(cyclopropylamino)-6-methylpyrimido[4,5-h][1,3]thiazonin-4-one
CID 71190960
(1S,5R)-3-(6-methoxynaphthalen-2-yl)oxy-8-methyl-8-azabicyclo[3.2.1]octane
CID 66933157
4-methyl-6-[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one
CID 11536732
(1S,5R)-3-(4-chloro-3-fluorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane
CID 68861426
6-[(E)-2-(furan-2-yl)ethenyl]-3-(4-hydroxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 143525817
(1R,5S)-8-methyl-3-(3-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane
CID 68939464

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-4-oxothieno[3,2-d]pyrimidine-6-carbaldehyde?
The IUPAC name of 3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-4-oxothieno[3,2-d]pyrimidine-6-carbaldehyde (CID 76627193) is 3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-4-oxothieno[3,2-d]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-4-oxothieno[3,2-d]pyrimidine-6-carbaldehyde?
The canonical SMILES for 3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-4-oxothieno[3,2-d]pyrimidine-6-carbaldehyde is CN1C2CCC1CC(Oc1ccc(-n3cnc4cc(C=O)sc4c3=O)cc1)C2.
What is the InChIKey of 3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-4-oxothieno[3,2-d]pyrimidine-6-carbaldehyde?
The InChIKey is SKEZGCDHXPBWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-23-14-2-3-15(23)9-17(8-14)27-16-6-4-13(5-7-16)24-12-22-19-10-18(11-25)28-20(19)21(24)26/h4-7,10-12,14-15,17H,2-3,8-9H2,1H3.
What are the key properties of 3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-4-oxothieno[3,2-d]pyrimidine-6-carbaldehyde?
3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-4-oxothieno[3,2-d]pyrimidine-6-carbaldehyde has a molecular weight of 395.48 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-4-oxothieno[3,2-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 76627193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).