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

C21H25F2N3O3S2 — CID 112805224

IUPAC2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESCCC1c2ccsc2CCN1C(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C21H25F2N3O3S2/c1-2-18-16-6-12-30-19(16)5-7-26(18)21(27)14-24-8-10-25(11-9-24)31(28,29)20-4-3-15(22)13-17(20)23/h3-4,6,12-13,18H,2,5,7-11,14H2,1H3
InChIKeyHAUBZPJBGBMUNL-UHFFFAOYSA-N
MW469.58 g/mol
LogP2.87
Rot. Bonds5

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

2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (PubChem CID 112805224) has the molecular formula C21H25F2N3O3S2 and a molecular weight of 469.58 g/mol. Its IUPAC name is 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
PubChem CID112805224
Molecular FormulaC21H25F2N3O3S2
Molecular Weight469.58 g/mol
Exact Mass469.13
IUPAC Name2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESCCC1c2ccsc2CCN1C(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C21H25F2N3O3S2/c1-2-18-16-6-12-30-19(16)5-7-26(18)21(27)14-24-8-10-25(11-9-24)31(28,29)20-4-3-15(22)13-17(20)23/h3-4,6,12-13,18H,2,5,7-11,14H2,1H3
InChIKeyHAUBZPJBGBMUNL-UHFFFAOYSA-N
XLogP2.87
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,5-difluorophenyl)-3-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 112805567
2-[1-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperidin-4-yl]acetamide
CID 102556105
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8771330
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8796602
3-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119294012
(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(3-fluorophenyl)methanone
CID 18093063
tert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate
CID 8771407
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)ethanone
CID 42894242
2-(tert-butylamino)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 112723931
[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 177183298
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119731903
2-[[2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-ethylacetamide
CID 8771582

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The IUPAC name of 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (CID 112805224) is 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The canonical SMILES for 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is CCC1c2ccsc2CCN1C(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The InChIKey is HAUBZPJBGBMUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O3S2/c1-2-18-16-6-12-30-19(16)5-7-26(18)21(27)14-24-8-10-25(11-9-24)31(28,29)20-4-3-15(22)13-17(20)23/h3-4,6,12-13,18H,2,5,7-11,14H2,1H3.
What are the key properties of 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone has a molecular weight of 469.58 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 112805224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).