1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one

C26H28BrN3O3S2 — CID 42876317

IUPAC1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
SMILESCC(C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N1CCc2sccc2C1c1ccccc1
InChIInChI=1S/C26H28BrN3O3S2/c1-19(30-13-11-24-23(12-18-34-24)25(30)20-5-3-2-4-6-20)26(31)28-14-16-29(17-15-28)35(32,33)22-9-7-21(27)8-10-22/h2-10,12,18-19,25H,11,13-17H2,1H3
InChIKeyFLBCBKFGVREVRE-UHFFFAOYSA-N
MW574.57 g/mol
LogP4.38
Rot. Bonds5

About 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one

1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one (PubChem CID 42876317) has the molecular formula C26H28BrN3O3S2 and a molecular weight of 574.57 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
PubChem CID42876317
Molecular FormulaC26H28BrN3O3S2
Molecular Weight574.57 g/mol
Exact Mass573.08
IUPAC Name1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
SMILESCC(C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N1CCc2sccc2C1c1ccccc1
InChIInChI=1S/C26H28BrN3O3S2/c1-19(30-13-11-24-23(12-18-34-24)25(30)20-5-3-2-4-6-20)26(31)28-14-16-29(17-15-28)35(32,33)22-9-7-21(27)8-10-22/h2-10,12,18-19,25H,11,13-17H2,1H3
InChIKeyFLBCBKFGVREVRE-UHFFFAOYSA-N
XLogP4.38
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.57
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 46078664
1-[4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoyl]piperazin-1-yl]butan-1-one
CID 42876184
(2S)-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008362
2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propan-1-one
CID 42876212
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 98195101
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008726
(2R)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 98637972
(2R)-1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 129427511
2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-phenylpropanoyl)piperazin-1-yl]propan-1-one
CID 42876279
(4-bromophenyl)-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 21264434
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
CID 124719171
2,2-dimethyl-1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 93008543

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The IUPAC name of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one (CID 42876317) is 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one.
What is the SMILES notation for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The canonical SMILES for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one is CC(C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N1CCc2sccc2C1c1ccccc1.
What is the InChIKey of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The InChIKey is FLBCBKFGVREVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O3S2/c1-19(30-13-11-24-23(12-18-34-24)25(30)20-5-3-2-4-6-20)26(31)28-14-16-29(17-15-28)35(32,33)22-9-7-21(27)8-10-22/h2-10,12,18-19,25H,11,13-17H2,1H3.
What are the key properties of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one has a molecular weight of 574.57 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 42876317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).