1-[3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]ethanone

C11H15F3N2OS2 — CID 103505961

IUPAC1-[3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]ethanone
SMILESCSc1c(NCCCC(F)(F)F)sc(C(C)=O)c1N
InChIInChI=1S/C11H15F3N2OS2/c1-6(17)8-7(15)9(18-2)10(19-8)16-5-3-4-11(12,13)14/h16H,3-5,15H2,1-2H3
InChIKeyBSHCEIJKCNHYJS-UHFFFAOYSA-N
MW312.38 g/mol
LogP4.01
Rot. Bonds6

About 1-[3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]ethanone

1-[3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]ethanone (PubChem CID 103505961) has the molecular formula C11H15F3N2OS2 and a molecular weight of 312.38 g/mol. Its IUPAC name is 1-[3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]ethanone
PubChem CID103505961
Molecular FormulaC11H15F3N2OS2
Molecular Weight312.38 g/mol
Exact Mass312.06
IUPAC Name1-[3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]ethanone
SMILESCSc1c(NCCCC(F)(F)F)sc(C(C)=O)c1N
InChIInChI=1S/C11H15F3N2OS2/c1-6(17)8-7(15)9(18-2)10(19-8)16-5-3-4-11(12,13)14/h16H,3-5,15H2,1-2H3
InChIKeyBSHCEIJKCNHYJS-UHFFFAOYSA-N
XLogP4.01
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-amino-4-methylsulfanyl-5-(5,5,5-trifluoropentylamino)thiophen-2-yl]ethanone
CID 103506026
1-[3-amino-4-methylsulfanyl-5-(3,3,3-trifluoropropylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103526322
1-[3-amino-5-(3-methylbut-2-enylamino)-4-methylsulfanylthiophen-2-yl]ethanone
CID 106199132
3-amino-N-ethyl-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxamide
CID 103425798
3-amino-5-(hexylamino)-4-methylsulfanyl-N-propylthiophene-2-carboxamide
CID 103420142
3-amino-N,N-dimethyl-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxamide
CID 103425781
1-[3-amino-4-cyclopropyl-5-(3,3,3-trifluoropropylamino)thiophen-2-yl]ethanone
CID 103526353
1-[3-amino-4-methylsulfanyl-5-(pentylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103425378
methyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate
CID 103507038
1-[3-amino-4-methylsulfanyl-5-(propylamino)thiophen-2-yl]propan-1-one
CID 103423070
1-[3-amino-5-(3-methoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103427005
3-amino-4-cyano-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
CID 103505953

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]ethanone (CID 103505961) is 1-[3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]ethanone is CSc1c(NCCCC(F)(F)F)sc(C(C)=O)c1N.
What is the InChIKey of 1-[3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]ethanone?
The InChIKey is BSHCEIJKCNHYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2OS2/c1-6(17)8-7(15)9(18-2)10(19-8)16-5-3-4-11(12,13)14/h16H,3-5,15H2,1-2H3.
What are the key properties of 1-[3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]ethanone?
1-[3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]ethanone has a molecular weight of 312.38 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]ethanone is sourced from PubChem (CID 103505961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).