1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C29H34FN3O3S2 — CID 98193691

IUPAC1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCc4sccc4[C@@H]3c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C29H34FN3O3S2/c1-29(2,3)22-7-9-24(10-8-22)38(35,36)33-16-14-31(15-17-33)27(34)20-32-13-11-26-25(12-18-37-26)28(32)21-5-4-6-23(30)19-21/h4-10,12,18-19,28H,11,13-17,20H2,1-3H3/t28-/m0/s1
InChIKeyKDSIPDLGUVZHAY-NDEPHWFRSA-N
MW555.74 g/mol
LogP4.67
Rot. Bonds5

About 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 98193691) has the molecular formula C29H34FN3O3S2 and a molecular weight of 555.74 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID98193691
Molecular FormulaC29H34FN3O3S2
Molecular Weight555.74 g/mol
Exact Mass555.20
IUPAC Name1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCc4sccc4[C@@H]3c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C29H34FN3O3S2/c1-29(2,3)22-7-9-24(10-8-22)38(35,36)33-16-14-31(15-17-33)27(34)20-32-13-11-26-25(12-18-37-26)28(32)21-5-4-6-23(30)19-21/h4-10,12,18-19,28H,11,13-17,20H2,1-3H3/t28-/m0/s1
InChIKeyKDSIPDLGUVZHAY-NDEPHWFRSA-N
XLogP4.67
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.74
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98193696
1-[4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46075017
1-[(3S)-4-(4-tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 129446816
1-[(3S)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98195117
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
(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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 98193691) is 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCc4sccc4[C@@H]3c3cccc(F)c3)CC2)cc1.
What is the InChIKey of 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is KDSIPDLGUVZHAY-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H34FN3O3S2/c1-29(2,3)22-7-9-24(10-8-22)38(35,36)33-16-14-31(15-17-33)27(34)20-32-13-11-26-25(12-18-37-26)28(32)21-5-4-6-23(30)19-21/h4-10,12,18-19,28H,11,13-17,20H2,1-3H3/t28-/m0/s1.
What are the key properties of 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 555.74 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 98193691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).