4-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one

C18H17BrF3N3O2S — CID 55412810

IUPAC4-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
SMILESCC(C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C18H17BrF3N3O2S/c1-10(24(2)8-12-4-6-15(19)28-12)17(27)25-9-16(26)23-13-7-11(18(20,21)22)3-5-14(13)25/h3-7,10H,8-9H2,1-2H3,(H,23,26)
InChIKeySWCUBCKTRBFELT-UHFFFAOYSA-N
MW476.32 g/mol
LogP4.34
Rot. Bonds4

About 4-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one

4-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one (PubChem CID 55412810) has the molecular formula C18H17BrF3N3O2S and a molecular weight of 476.32 g/mol. Its IUPAC name is 4-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
PubChem CID55412810
Molecular FormulaC18H17BrF3N3O2S
Molecular Weight476.32 g/mol
Exact Mass475.02
IUPAC Name4-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
SMILESCC(C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C18H17BrF3N3O2S/c1-10(24(2)8-12-4-6-15(19)28-12)17(27)25-9-16(26)23-13-7-11(18(20,21)22)3-5-14(13)25/h3-7,10H,8-9H2,1-2H3,(H,23,26)
InChIKeySWCUBCKTRBFELT-UHFFFAOYSA-N
XLogP4.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one (CID 55412810) is 4-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one is CC(C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N(C)Cc1ccc(Br)s1.
What is the InChIKey of 4-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The InChIKey is SWCUBCKTRBFELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3N3O2S/c1-10(24(2)8-12-4-6-15(19)28-12)17(27)25-9-16(26)23-13-7-11(18(20,21)22)3-5-14(13)25/h3-7,10H,8-9H2,1-2H3,(H,23,26).
What are the key properties of 4-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
4-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one has a molecular weight of 476.32 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 55412810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).