1-[3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methoxythiophen-2-yl]ethanone

C14H14BrFN2O2S — CID 103507754

IUPAC1-[3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methoxythiophen-2-yl]ethanone
SMILESCOc1c(NCc2cc(Br)ccc2F)sc(C(C)=O)c1N
InChIInChI=1S/C14H14BrFN2O2S/c1-7(19)13-11(17)12(20-2)14(21-13)18-6-8-5-9(15)3-4-10(8)16/h3-5,18H,6,17H2,1-2H3
InChIKeyBDZWWSCXSHXVAL-UHFFFAOYSA-N
MW373.25 g/mol
LogP4.06
Rot. Bonds5

About 1-[3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methoxythiophen-2-yl]ethanone

1-[3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methoxythiophen-2-yl]ethanone (PubChem CID 103507754) has the molecular formula C14H14BrFN2O2S and a molecular weight of 373.25 g/mol. Its IUPAC name is 1-[3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methoxythiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methoxythiophen-2-yl]ethanone
PubChem CID103507754
Molecular FormulaC14H14BrFN2O2S
Molecular Weight373.25 g/mol
Exact Mass371.99
IUPAC Name1-[3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methoxythiophen-2-yl]ethanone
SMILESCOc1c(NCc2cc(Br)ccc2F)sc(C(C)=O)c1N
InChIInChI=1S/C14H14BrFN2O2S/c1-7(19)13-11(17)12(20-2)14(21-13)18-6-8-5-9(15)3-4-10(8)16/h3-5,18H,6,17H2,1-2H3
InChIKeyBDZWWSCXSHXVAL-UHFFFAOYSA-N
XLogP4.06
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carboxamide
CID 103507750
3-amino-5-[(2,4-difluorophenyl)methylamino]-4-methoxythiophene-2-carboxamide
CID 103525854
1-[3-amino-4-methoxy-5-[(3-methylphenyl)methylamino]thiophen-2-yl]ethanone
CID 103432141
3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carbonitrile
CID 103507766
1-[3-amino-4-methoxy-5-(propan-2-ylamino)thiophen-2-yl]ethanone
CID 103423278
1-[3-amino-4-methoxy-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]thiophen-2-yl]ethanone
CID 106412803
N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-3-methylbutanamide
CID 103020675
N-[(5-bromo-2-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methoxy]acetamide
CID 46472904
N-[(5-bromo-2-fluorophenyl)methyl]-4-fluoro-2-methoxyaniline
CID 60960603
N-[(5-bromo-2-fluorophenyl)methyl]-2-oxopropanamide
CID 115175686
N-[5-[(5-bromo-2-fluorophenyl)methylamino]-2-fluorophenyl]acetamide
CID 60927782
methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutanoate
CID 79391422

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methoxythiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methoxythiophen-2-yl]ethanone (CID 103507754) is 1-[3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methoxythiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methoxythiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methoxythiophen-2-yl]ethanone is COc1c(NCc2cc(Br)ccc2F)sc(C(C)=O)c1N.
What is the InChIKey of 1-[3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methoxythiophen-2-yl]ethanone?
The InChIKey is BDZWWSCXSHXVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2S/c1-7(19)13-11(17)12(20-2)14(21-13)18-6-8-5-9(15)3-4-10(8)16/h3-5,18H,6,17H2,1-2H3.
What are the key properties of 1-[3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methoxythiophen-2-yl]ethanone?
1-[3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methoxythiophen-2-yl]ethanone has a molecular weight of 373.25 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methoxythiophen-2-yl]ethanone is sourced from PubChem (CID 103507754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).