2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone

C13H19ClN2O2S — CID 95303437

IUPAC2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone
SMILESC[C@H]1CN(C(=O)CN(C)Cc2ccc(Cl)s2)CCO1
InChIInChI=1S/C13H19ClN2O2S/c1-10-7-16(5-6-18-10)13(17)9-15(2)8-11-3-4-12(14)19-11/h3-4,10H,5-9H2,1-2H3/t10-/m0/s1
InChIKeyRCZUNKUPQQTQHM-JTQLQIEISA-N
MW302.83 g/mol
LogP2.08
Rot. Bonds4

About 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone

2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone (PubChem CID 95303437) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone
PubChem CID95303437
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone
SMILESC[C@H]1CN(C(=O)CN(C)Cc2ccc(Cl)s2)CCO1
InChIInChI=1S/C13H19ClN2O2S/c1-10-7-16(5-6-18-10)13(17)9-15(2)8-11-3-4-12(14)19-11/h3-4,10H,5-9H2,1-2H3/t10-/m0/s1
InChIKeyRCZUNKUPQQTQHM-JTQLQIEISA-N
XLogP2.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone (CID 95303437) is 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone is C[C@H]1CN(C(=O)CN(C)Cc2ccc(Cl)s2)CCO1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone?
The InChIKey is RCZUNKUPQQTQHM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-10-7-16(5-6-18-10)13(17)9-15(2)8-11-3-4-12(14)19-11/h3-4,10H,5-9H2,1-2H3/t10-/m0/s1.
What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone?
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone has a molecular weight of 302.83 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone is sourced from PubChem (CID 95303437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).