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

C28H30FN3O3S — CID 93003765

IUPAC2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone
SMILESO=C(COCc1ccccc1)N1CCN(C(=O)CN2CCc3sccc3[C@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C28H30FN3O3S/c29-23-8-4-7-22(17-23)28-24-10-16-36-25(24)9-11-32(28)18-26(33)30-12-14-31(15-13-30)27(34)20-35-19-21-5-2-1-3-6-21/h1-8,10,16-17,28H,9,11-15,18-20H2/t28-/m1/s1
InChIKeyUSHHQEAYHBBCFT-MUUNZHRXSA-N
MW507.63 g/mol
LogP3.72
Rot. Bonds7

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

2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone (PubChem CID 93003765) has the molecular formula C28H30FN3O3S and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone
PubChem CID93003765
Molecular FormulaC28H30FN3O3S
Molecular Weight507.63 g/mol
Exact Mass507.20
IUPAC Name2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone
SMILESO=C(COCc1ccccc1)N1CCN(C(=O)CN2CCc3sccc3[C@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C28H30FN3O3S/c29-23-8-4-7-22(17-23)28-24-10-16-36-25(24)9-11-32(28)18-26(33)30-12-14-31(15-13-30)27(34)20-35-19-21-5-2-1-3-6-21/h1-8,10,16-17,28H,9,11-15,18-20H2/t28-/m1/s1
InChIKeyUSHHQEAYHBBCFT-MUUNZHRXSA-N
XLogP3.72
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 46074944
2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone
CID 46168012
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46074870
ethyl 4-[4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate
CID 42685260
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93003780
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93003781
2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 42873415
2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]ethanone
CID 98637661
2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 93003804
4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 46074961
N-(4-ethylphenyl)-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide
CID 46074976
(2R)-2-ethyl-1-[4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]hexan-1-one
CID 93003740

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone (CID 93003765) is 2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone is O=C(COCc1ccccc1)N1CCN(C(=O)CN2CCc3sccc3[C@H]2c2cccc(F)c2)CC1.
What is the InChIKey of 2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone?
The InChIKey is USHHQEAYHBBCFT-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H30FN3O3S/c29-23-8-4-7-22(17-23)28-24-10-16-36-25(24)9-11-32(28)18-26(33)30-12-14-31(15-13-30)27(34)20-35-19-21-5-2-1-3-6-21/h1-8,10,16-17,28H,9,11-15,18-20H2/t28-/m1/s1.
What are the key properties of 2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone?
2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone has a molecular weight of 507.63 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 93003765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).