1-[3-amino-5-[(2,5-difluorophenyl)methylamino]thiophen-2-yl]ethanone

C13H12F2N2OS — CID 103417611

IUPAC1-[3-amino-5-[(2,5-difluorophenyl)methylamino]thiophen-2-yl]ethanone
SMILESCC(=O)c1sc(NCc2cc(F)ccc2F)cc1N
InChIInChI=1S/C13H12F2N2OS/c1-7(18)13-11(16)5-12(19-13)17-6-8-4-9(14)2-3-10(8)15/h2-5,17H,6,16H2,1H3
InChIKeyGEWKTUJPNIJWOE-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.42
Rot. Bonds4

About 1-[3-amino-5-[(2,5-difluorophenyl)methylamino]thiophen-2-yl]ethanone

1-[3-amino-5-[(2,5-difluorophenyl)methylamino]thiophen-2-yl]ethanone (PubChem CID 103417611) has the molecular formula C13H12F2N2OS and a molecular weight of 282.31 g/mol. Its IUPAC name is 1-[3-amino-5-[(2,5-difluorophenyl)methylamino]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-5-[(2,5-difluorophenyl)methylamino]thiophen-2-yl]ethanone
PubChem CID103417611
Molecular FormulaC13H12F2N2OS
Molecular Weight282.31 g/mol
Exact Mass282.06
IUPAC Name1-[3-amino-5-[(2,5-difluorophenyl)methylamino]thiophen-2-yl]ethanone
SMILESCC(=O)c1sc(NCc2cc(F)ccc2F)cc1N
InChIInChI=1S/C13H12F2N2OS/c1-7(18)13-11(16)5-12(19-13)17-6-8-4-9(14)2-3-10(8)15/h2-5,17H,6,16H2,1H3
InChIKeyGEWKTUJPNIJWOE-UHFFFAOYSA-N
XLogP3.42
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Methylanilino)-1-thiophen-2-ylpropan-1-one
CID 877310
3-[(4-Fluoro-3-methylphenyl)amino]-1-(2-thienyl)-2-propen-1-one
CID 2211284
4-Amino-2-(4-fluoroanilino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile
CID 1086388
5-amino-2-N-(4-fluoro-3-methylphenyl)-3-methylthiophene-2,4-dicarboxamide
CID 138490343
5-amino-2-N-(3,4-difluorophenyl)-3-methylthiophene-2,4-dicarboxamide
CID 138490356
5-amino-2-N-[3-(difluoromethyl)-4-fluorophenyl]-3-methylthiophene-2,4-dicarboxamide
CID 138490372
4-Amino-5-[(4-methylphenyl)-oxomethyl]-2-(prop-2-enylamino)-3-thiophenecarbonitrile
CID 1841174
2-Allylamino-4-amino-5-benzoyl-thiophene-3-carbonitrile
CID 1963940
5-amino-2-N-(4-fluorophenyl)-3-methylthiophene-2,4-dicarboxamide
CID 138490333
5-amino-4-N-cyclopentyl-2-N-(3,4-difluorophenyl)-3-methylthiophene-2,4-dicarboxamide
CID 138490362
5-amino-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylthiophene-2,4-dicarboxamide
CID 138490370
5-(4-Fluoro-phenyl)-3-methylamino-thiophene-2-carboxylic acid amide
CID 11579690

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-[(2,5-difluorophenyl)methylamino]thiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-5-[(2,5-difluorophenyl)methylamino]thiophen-2-yl]ethanone (CID 103417611) is 1-[3-amino-5-[(2,5-difluorophenyl)methylamino]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-5-[(2,5-difluorophenyl)methylamino]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-5-[(2,5-difluorophenyl)methylamino]thiophen-2-yl]ethanone is CC(=O)c1sc(NCc2cc(F)ccc2F)cc1N.
What is the InChIKey of 1-[3-amino-5-[(2,5-difluorophenyl)methylamino]thiophen-2-yl]ethanone?
The InChIKey is GEWKTUJPNIJWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2OS/c1-7(18)13-11(16)5-12(19-13)17-6-8-4-9(14)2-3-10(8)15/h2-5,17H,6,16H2,1H3.
What are the key properties of 1-[3-amino-5-[(2,5-difluorophenyl)methylamino]thiophen-2-yl]ethanone?
1-[3-amino-5-[(2,5-difluorophenyl)methylamino]thiophen-2-yl]ethanone has a molecular weight of 282.31 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-[(2,5-difluorophenyl)methylamino]thiophen-2-yl]ethanone is sourced from PubChem (CID 103417611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).