4-[(1S,5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]thieno[2,3-d]pyrimidine

C19H17Cl2N3OS — CID 25161278

IUPAC4-[(1S,5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]thieno[2,3-d]pyrimidine
SMILESClc1cc(Cl)cc(OC2C[C@@H]3CC[C@@H](C2)N3c2ncnc3sccc23)c1
InChIInChI=1S/C19H17Cl2N3OS/c20-11-5-12(21)7-15(6-11)25-16-8-13-1-2-14(9-16)24(13)18-17-3-4-26-19(17)23-10-22-18/h3-7,10,13-14,16H,1-2,8-9H2/t13-,14-/m0/s1
InChIKeyHZCOMRCZNBCLCE-KBPBESRZSA-N
MW406.34 g/mol
LogP5.58
Rot. Bonds3

About 4-[(1S,5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]thieno[2,3-d]pyrimidine

4-[(1S,5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]thieno[2,3-d]pyrimidine (PubChem CID 25161278) has the molecular formula C19H17Cl2N3OS and a molecular weight of 406.34 g/mol. Its IUPAC name is 4-[(1S,5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(1S,5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]thieno[2,3-d]pyrimidine
PubChem CID25161278
Molecular FormulaC19H17Cl2N3OS
Molecular Weight406.34 g/mol
Exact Mass405.05
IUPAC Name4-[(1S,5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]thieno[2,3-d]pyrimidine
SMILESClc1cc(Cl)cc(OC2C[C@@H]3CC[C@@H](C2)N3c2ncnc3sccc23)c1
InChIInChI=1S/C19H17Cl2N3OS/c20-11-5-12(21)7-15(6-11)25-16-8-13-1-2-14(9-16)24(13)18-17-3-4-26-19(17)23-10-22-18/h3-7,10,13-14,16H,1-2,8-9H2/t13-,14-/m0/s1
InChIKeyHZCOMRCZNBCLCE-KBPBESRZSA-N
XLogP5.58
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.34
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(1S,5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]thieno[2,3-d]pyrimidine (CID 25161278) is 4-[(1S,5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(1S,5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(1S,5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]thieno[2,3-d]pyrimidine is Clc1cc(Cl)cc(OC2C[C@@H]3CC[C@@H](C2)N3c2ncnc3sccc23)c1.
What is the InChIKey of 4-[(1S,5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]thieno[2,3-d]pyrimidine?
The InChIKey is HZCOMRCZNBCLCE-KBPBESRZSA-N. The full InChI is InChI=1S/C19H17Cl2N3OS/c20-11-5-12(21)7-15(6-11)25-16-8-13-1-2-14(9-16)24(13)18-17-3-4-26-19(17)23-10-22-18/h3-7,10,13-14,16H,1-2,8-9H2/t13-,14-/m0/s1.
What are the key properties of 4-[(1S,5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]thieno[2,3-d]pyrimidine?
4-[(1S,5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]thieno[2,3-d]pyrimidine has a molecular weight of 406.34 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 25161278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).