3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one

C19H21BrN2OS — CID 121154354

IUPAC3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Br)cc1)N1CC(N2CCc3sccc3C2)C1
InChIInChI=1S/C19H21BrN2OS/c20-16-4-1-14(2-5-16)3-6-19(23)22-12-17(13-22)21-9-7-18-15(11-21)8-10-24-18/h1-2,4-5,8,10,17H,3,6-7,9,11-13H2
InChIKeyOFQZAHRNXPLLEX-UHFFFAOYSA-N
MW405.36 g/mol
LogP3.71
Rot. Bonds4

About 3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one

3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one (PubChem CID 121154354) has the molecular formula C19H21BrN2OS and a molecular weight of 405.36 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one
PubChem CID121154354
Molecular FormulaC19H21BrN2OS
Molecular Weight405.36 g/mol
Exact Mass404.06
IUPAC Name3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Br)cc1)N1CC(N2CCc3sccc3C2)C1
InChIInChI=1S/C19H21BrN2OS/c20-16-4-1-14(2-5-16)3-6-19(23)22-12-17(13-22)21-9-7-18-15(11-21)8-10-24-18/h1-2,4-5,8,10,17H,3,6-7,9,11-13H2
InChIKeyOFQZAHRNXPLLEX-UHFFFAOYSA-N
XLogP3.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4-fluorophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one
CID 121154371
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]pentan-1-one;hydrochloride
CID 119099941
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2,2-dimethylpropan-1-one
CID 121154228
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-ethylazetidine-1-carboxamide
CID 121154512
N-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-oxoethyl]benzamide
CID 121154435
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 121154274
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 121153357
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-(2-methoxyphenyl)ethanone;hydrochloride
CID 121017192
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-4-phenylbutan-1-one
CID 121153492
3-(4-bromophenyl)-1-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]propan-1-one
CID 90627523
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(4-methoxyphenyl)methyl]azetidine-1-carboxamide
CID 121154537
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one
CID 121153497

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one (CID 121154354) is 3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one is O=C(CCc1ccc(Br)cc1)N1CC(N2CCc3sccc3C2)C1.
What is the InChIKey of 3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one?
The InChIKey is OFQZAHRNXPLLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2OS/c20-16-4-1-14(2-5-16)3-6-19(23)22-12-17(13-22)21-9-7-18-15(11-21)8-10-24-18/h1-2,4-5,8,10,17H,3,6-7,9,11-13H2.
What are the key properties of 3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one?
3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one has a molecular weight of 405.36 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 121154354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).