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

C27H28FN3O3S — CID 46074881

IUPAC2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCN(C(=O)CN2CCc3sccc3C2c2cccc(F)c2)CC1
InChIInChI=1S/C27H28FN3O3S/c28-21-6-4-5-20(17-21)27-23-10-16-35-24(23)9-11-31(27)18-25(32)29-12-14-30(15-13-29)26(33)19-34-22-7-2-1-3-8-22/h1-8,10,16-17,27H,9,11-15,18-19H2
InChIKeyKURPMTTVGGYZNV-UHFFFAOYSA-N
MW493.60 g/mol
LogP3.58
Rot. Bonds6

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

2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone (PubChem CID 46074881) has the molecular formula C27H28FN3O3S and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone
PubChem CID46074881
Molecular FormulaC27H28FN3O3S
Molecular Weight493.60 g/mol
Exact Mass493.18
IUPAC Name2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCN(C(=O)CN2CCc3sccc3C2c2cccc(F)c2)CC1
InChIInChI=1S/C27H28FN3O3S/c28-21-6-4-5-20(17-21)27-23-10-16-35-24(23)9-11-31(27)18-25(32)29-12-14-30(15-13-29)26(33)19-34-22-7-2-1-3-8-22/h1-8,10,16-17,27H,9,11-15,18-19H2
InChIKeyKURPMTTVGGYZNV-UHFFFAOYSA-N
XLogP3.58
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone (CID 46074881) is 2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone is O=C(COc1ccccc1)N1CCN(C(=O)CN2CCc3sccc3C2c2cccc(F)c2)CC1.
What is the InChIKey of 2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone?
The InChIKey is KURPMTTVGGYZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3S/c28-21-6-4-5-20(17-21)27-23-10-16-35-24(23)9-11-31(27)18-25(32)29-12-14-30(15-13-29)26(33)19-34-22-7-2-1-3-8-22/h1-8,10,16-17,27H,9,11-15,18-19H2.
What are the key properties of 2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone?
2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone has a molecular weight of 493.60 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46074881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).