1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4,4,4-trifluorobutylamino)ethanone

C13H17F3N2OS — CID 115518288

IUPAC1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4,4,4-trifluorobutylamino)ethanone
SMILESO=C(CNCCCC(F)(F)F)N1CCc2sccc2C1
InChIInChI=1S/C13H17F3N2OS/c14-13(15,16)4-1-5-17-8-12(19)18-6-2-11-10(9-18)3-7-20-11/h3,7,17H,1-2,4-6,8-9H2
InChIKeyDVLHIEKKANXSJZ-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.56
Rot. Bonds5

About 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4,4,4-trifluorobutylamino)ethanone

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4,4,4-trifluorobutylamino)ethanone (PubChem CID 115518288) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4,4,4-trifluorobutylamino)ethanone.

Molecular Properties

Compound Name1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4,4,4-trifluorobutylamino)ethanone
PubChem CID115518288
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4,4,4-trifluorobutylamino)ethanone
SMILESO=C(CNCCCC(F)(F)F)N1CCc2sccc2C1
InChIInChI=1S/C13H17F3N2OS/c14-13(15,16)4-1-5-17-8-12(19)18-6-2-11-10(9-18)3-7-20-11/h3,7,17H,1-2,4-6,8-9H2
InChIKeyDVLHIEKKANXSJZ-UHFFFAOYSA-N
XLogP2.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]butanoic acid
CID 43473809
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(3-methoxypropylamino)ethanone
CID 43388492
3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoic acid
CID 43466234
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-pyrrolidin-1-ylethylamino)ethanone
CID 60711035
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472462
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119700093
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]ethanone
CID 62843278
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(thiophen-3-ylmethylamino)ethanone
CID 63248082
1-[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 86868063
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]ethanone
CID 61043493
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-piperazin-1-ylethanone
CID 16770326
2-(cyclohexylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 43388465

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4,4,4-trifluorobutylamino)ethanone?
The IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4,4,4-trifluorobutylamino)ethanone (CID 115518288) is 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4,4,4-trifluorobutylamino)ethanone.
What is the SMILES notation for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4,4,4-trifluorobutylamino)ethanone?
The canonical SMILES for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4,4,4-trifluorobutylamino)ethanone is O=C(CNCCCC(F)(F)F)N1CCc2sccc2C1.
What is the InChIKey of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4,4,4-trifluorobutylamino)ethanone?
The InChIKey is DVLHIEKKANXSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c14-13(15,16)4-1-5-17-8-12(19)18-6-2-11-10(9-18)3-7-20-11/h3,7,17H,1-2,4-6,8-9H2.
What are the key properties of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4,4,4-trifluorobutylamino)ethanone?
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4,4,4-trifluorobutylamino)ethanone has a molecular weight of 306.35 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4,4,4-trifluorobutylamino)ethanone is sourced from PubChem (CID 115518288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).