2-[4-(3-bromo-5-nitro-2-pyridinyl)morpholin-3-yl]-1-thiophen-2-ylethanol

C15H16BrN3O4S — CID 133347831

IUPAC2-[4-(3-bromo-5-nitro-2-pyridinyl)morpholin-3-yl]-1-thiophen-2-ylethanol
SMILESO=[N+]([O-])c1cnc(N2CCOCC2CC(O)c2cccs2)c(Br)c1
InChIInChI=1S/C15H16BrN3O4S/c16-12-6-10(19(21)22)8-17-15(12)18-3-4-23-9-11(18)7-13(20)14-2-1-5-24-14/h1-2,5-6,8,11,13,20H,3-4,7,9H2
InChIKeySFKNGINNGZIIIZ-UHFFFAOYSA-N
MW414.28 g/mol
LogP3.14
Rot. Bonds5

About 2-[4-(3-bromo-5-nitro-2-pyridinyl)morpholin-3-yl]-1-thiophen-2-ylethanol

2-[4-(3-bromo-5-nitro-2-pyridinyl)morpholin-3-yl]-1-thiophen-2-ylethanol (PubChem CID 133347831) has the molecular formula C15H16BrN3O4S and a molecular weight of 414.28 g/mol. Its IUPAC name is 2-[4-(3-bromo-5-nitro-2-pyridinyl)morpholin-3-yl]-1-thiophen-2-ylethanol.

Molecular Properties

Compound Name2-[4-(3-bromo-5-nitro-2-pyridinyl)morpholin-3-yl]-1-thiophen-2-ylethanol
PubChem CID133347831
Molecular FormulaC15H16BrN3O4S
Molecular Weight414.28 g/mol
Exact Mass413.00
IUPAC Name2-[4-(3-bromo-5-nitro-2-pyridinyl)morpholin-3-yl]-1-thiophen-2-ylethanol
SMILESO=[N+]([O-])c1cnc(N2CCOCC2CC(O)c2cccs2)c(Br)c1
InChIInChI=1S/C15H16BrN3O4S/c16-12-6-10(19(21)22)8-17-15(12)18-3-4-23-9-11(18)7-13(20)14-2-1-5-24-14/h1-2,5-6,8,11,13,20H,3-4,7,9H2
InChIKeySFKNGINNGZIIIZ-UHFFFAOYSA-N
XLogP3.14
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)morpholin-3-yl]-1-thiophen-2-ylethanol
CID 133347782
5-[3-(2-hydroxy-2-thiophen-2-ylethyl)morpholin-4-yl]pyrazine-2-carbonitrile
CID 133485968
(1R)-2-[(3S)-4-[(2-nitrophenyl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanol
CID 129471112
[1-(3-bromo-5-nitro-2-pyridinyl)piperidin-2-yl]methanol
CID 79523718
1-thiophen-2-yl-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]morpholin-3-yl]ethanol
CID 133419303
2-[4-(1,3-benzothiazol-2-yl)morpholin-3-yl]-1-thiophen-2-ylethanol
CID 133347732
(2S)-1-[3-(2-hydroxy-2-thiophen-2-ylethyl)morpholin-4-yl]-2-phenylpropan-1-one
CID 122140829
2-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanol
CID 111976076
3-chloro-6-[3-(2-hydroxy-2-thiophen-2-ylethyl)morpholin-4-yl]pyridine-2-carbonitrile
CID 133347824
[3-(2-hydroxy-2-thiophen-2-ylethyl)morpholin-4-yl]-(2-methylpyrrolidin-2-yl)methanone
CID 110011953
1-(3-bromo-5-nitro-2-pyridinyl)-4-(oxolan-3-ylmethyl)piperazine
CID 133335956
(1S)-2-[(3S)-4-(2-pyridin-4-ylethyl)morpholin-3-yl]-1-thiophen-2-ylethanol
CID 124734755

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-5-nitro-2-pyridinyl)morpholin-3-yl]-1-thiophen-2-ylethanol?
The IUPAC name of 2-[4-(3-bromo-5-nitro-2-pyridinyl)morpholin-3-yl]-1-thiophen-2-ylethanol (CID 133347831) is 2-[4-(3-bromo-5-nitro-2-pyridinyl)morpholin-3-yl]-1-thiophen-2-ylethanol.
What is the SMILES notation for 2-[4-(3-bromo-5-nitro-2-pyridinyl)morpholin-3-yl]-1-thiophen-2-ylethanol?
The canonical SMILES for 2-[4-(3-bromo-5-nitro-2-pyridinyl)morpholin-3-yl]-1-thiophen-2-ylethanol is O=[N+]([O-])c1cnc(N2CCOCC2CC(O)c2cccs2)c(Br)c1.
What is the InChIKey of 2-[4-(3-bromo-5-nitro-2-pyridinyl)morpholin-3-yl]-1-thiophen-2-ylethanol?
The InChIKey is SFKNGINNGZIIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O4S/c16-12-6-10(19(21)22)8-17-15(12)18-3-4-23-9-11(18)7-13(20)14-2-1-5-24-14/h1-2,5-6,8,11,13,20H,3-4,7,9H2.
What are the key properties of 2-[4-(3-bromo-5-nitro-2-pyridinyl)morpholin-3-yl]-1-thiophen-2-ylethanol?
2-[4-(3-bromo-5-nitro-2-pyridinyl)morpholin-3-yl]-1-thiophen-2-ylethanol has a molecular weight of 414.28 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-5-nitro-2-pyridinyl)morpholin-3-yl]-1-thiophen-2-ylethanol is sourced from PubChem (CID 133347831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).