2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one

C12H16BrClN2O2S — CID 102837333

IUPAC2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one
SMILESCC(NCc1cc(Br)c(Cl)s1)C(=O)N1CCOCC1
InChIInChI=1S/C12H16BrClN2O2S/c1-8(12(17)16-2-4-18-5-3-16)15-7-9-6-10(13)11(14)19-9/h6,8,15H,2-5,7H2,1H3
InChIKeyRIAIGQCDZSNVPF-UHFFFAOYSA-N
MW367.70 g/mol
LogP2.50
Rot. Bonds4

About 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one

2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one (PubChem CID 102837333) has the molecular formula C12H16BrClN2O2S and a molecular weight of 367.70 g/mol. Its IUPAC name is 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one
PubChem CID102837333
Molecular FormulaC12H16BrClN2O2S
Molecular Weight367.70 g/mol
Exact Mass365.98
IUPAC Name2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one
SMILESCC(NCc1cc(Br)c(Cl)s1)C(=O)N1CCOCC1
InChIInChI=1S/C12H16BrClN2O2S/c1-8(12(17)16-2-4-18-5-3-16)15-7-9-6-10(13)11(14)19-9/h6,8,15H,2-5,7H2,1H3
InChIKeyRIAIGQCDZSNVPF-UHFFFAOYSA-N
XLogP2.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.70
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one (CID 102837333) is 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one is CC(NCc1cc(Br)c(Cl)s1)C(=O)N1CCOCC1.
What is the InChIKey of 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one?
The InChIKey is RIAIGQCDZSNVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O2S/c1-8(12(17)16-2-4-18-5-3-16)15-7-9-6-10(13)11(14)19-9/h6,8,15H,2-5,7H2,1H3.
What are the key properties of 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one?
2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one has a molecular weight of 367.70 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 102837333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).