(2S)-N-[(5-bromothiophen-3-yl)methyl]-2-ethylmorpholine-4-carboxamide

C12H17BrN2O2S — CID 97097732

IUPAC(2S)-N-[(5-bromothiophen-3-yl)methyl]-2-ethylmorpholine-4-carboxamide
SMILESCC[C@H]1CN(C(=O)NCc2csc(Br)c2)CCO1
InChIInChI=1S/C12H17BrN2O2S/c1-2-10-7-15(3-4-17-10)12(16)14-6-9-5-11(13)18-8-9/h5,8,10H,2-4,6-7H2,1H3,(H,14,16)/t10-/m0/s1
InChIKeyNPTUUKORSMIDAS-JTQLQIEISA-N
MW333.25 g/mol
LogP2.83
Rot. Bonds3

About (2S)-N-[(5-bromothiophen-3-yl)methyl]-2-ethylmorpholine-4-carboxamide

(2S)-N-[(5-bromothiophen-3-yl)methyl]-2-ethylmorpholine-4-carboxamide (PubChem CID 97097732) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is (2S)-N-[(5-bromothiophen-3-yl)methyl]-2-ethylmorpholine-4-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(5-bromothiophen-3-yl)methyl]-2-ethylmorpholine-4-carboxamide
PubChem CID97097732
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name(2S)-N-[(5-bromothiophen-3-yl)methyl]-2-ethylmorpholine-4-carboxamide
SMILESCC[C@H]1CN(C(=O)NCc2csc(Br)c2)CCO1
InChIInChI=1S/C12H17BrN2O2S/c1-2-10-7-15(3-4-17-10)12(16)14-6-9-5-11(13)18-8-9/h5,8,10H,2-4,6-7H2,1H3,(H,14,16)/t10-/m0/s1
InChIKeyNPTUUKORSMIDAS-JTQLQIEISA-N
XLogP2.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-2-methylmorpholine-4-carboxamide
CID 47253703
N-(2-aminoethyl)-2-ethylmorpholine-4-carboxamide
CID 82506232
(2R)-2-ethyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]morpholine-4-carboxamide
CID 97097729
(2R)-2-ethyl-N-[(1-phenylpyrazol-4-yl)methyl]morpholine-4-carboxamide
CID 95280201
2-[4-[[(2-ethylmorpholine-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458536
(2R)-2-ethyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]morpholine-4-carboxamide
CID 95287089
2-(5-bromothiophen-2-yl)-1-[(2S)-2-ethylmorpholin-4-yl]ethanone
CID 96547494
(2R)-2-ethyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboxamide
CID 95285314
2-ethylmorpholine-4-carboxylic acid
CID 121455686
(2S)-2-ethyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]morpholine-4-carboxamide
CID 94030790
2-ethyl-N-(4-methylphenyl)morpholine-4-carboxamide
CID 42884313
(2-bromo-6H-thieno[2,3-b]pyrrol-5-yl)-(2-ethylmorpholin-4-yl)methanone
CID 122134424

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-bromothiophen-3-yl)methyl]-2-ethylmorpholine-4-carboxamide?
The IUPAC name of (2S)-N-[(5-bromothiophen-3-yl)methyl]-2-ethylmorpholine-4-carboxamide (CID 97097732) is (2S)-N-[(5-bromothiophen-3-yl)methyl]-2-ethylmorpholine-4-carboxamide.
What is the SMILES notation for (2S)-N-[(5-bromothiophen-3-yl)methyl]-2-ethylmorpholine-4-carboxamide?
The canonical SMILES for (2S)-N-[(5-bromothiophen-3-yl)methyl]-2-ethylmorpholine-4-carboxamide is CC[C@H]1CN(C(=O)NCc2csc(Br)c2)CCO1.
What is the InChIKey of (2S)-N-[(5-bromothiophen-3-yl)methyl]-2-ethylmorpholine-4-carboxamide?
The InChIKey is NPTUUKORSMIDAS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-2-10-7-15(3-4-17-10)12(16)14-6-9-5-11(13)18-8-9/h5,8,10H,2-4,6-7H2,1H3,(H,14,16)/t10-/m0/s1.
What are the key properties of (2S)-N-[(5-bromothiophen-3-yl)methyl]-2-ethylmorpholine-4-carboxamide?
(2S)-N-[(5-bromothiophen-3-yl)methyl]-2-ethylmorpholine-4-carboxamide has a molecular weight of 333.25 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-bromothiophen-3-yl)methyl]-2-ethylmorpholine-4-carboxamide is sourced from PubChem (CID 97097732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).