1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C28H30FN3O2S — CID 46078200

IUPAC1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCc1ccccc1C1c2ccsc2CCN1CC(=O)N1CCN(C(=O)c2ccccc2F)C(C)C1
InChIInChI=1S/C28H30FN3O2S/c1-19-7-3-4-8-21(19)27-23-12-16-35-25(23)11-13-31(27)18-26(33)30-14-15-32(20(2)17-30)28(34)22-9-5-6-10-24(22)29/h3-10,12,16,20,27H,11,13-15,17-18H2,1-2H3
InChIKeyHNNLRGIBVCIPSQ-UHFFFAOYSA-N
MW491.63 g/mol
LogP4.52
Rot. Bonds4

About 1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 46078200) has the molecular formula C28H30FN3O2S and a molecular weight of 491.63 g/mol. Its IUPAC name is 1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID46078200
Molecular FormulaC28H30FN3O2S
Molecular Weight491.63 g/mol
Exact Mass491.20
IUPAC Name1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCc1ccccc1C1c2ccsc2CCN1CC(=O)N1CCN(C(=O)c2ccccc2F)C(C)C1
InChIInChI=1S/C28H30FN3O2S/c1-19-7-3-4-8-21(19)27-23-12-16-35-25(23)11-13-31(27)18-26(33)30-14-15-32(20(2)17-30)28(34)22-9-5-6-10-24(22)29/h3-10,12,16,20,27H,11,13-15,17-18H2,1-2H3
InChIKeyHNNLRGIBVCIPSQ-UHFFFAOYSA-N
XLogP4.52
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93008101
2-(4-fluorophenyl)-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]ethanone
CID 93008130
3,3-dimethyl-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]butan-1-one
CID 93008104
1-[(3R)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93008126
1-[(3R)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93008121
1-[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 98637966
1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 46078446
1-[(3S)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008685
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46074804
1-[(3S)-3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 99730973
1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93008150
2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 93003628

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 46078200) is 1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is Cc1ccccc1C1c2ccsc2CCN1CC(=O)N1CCN(C(=O)c2ccccc2F)C(C)C1.
What is the InChIKey of 1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is HNNLRGIBVCIPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2S/c1-19-7-3-4-8-21(19)27-23-12-16-35-25(23)11-13-31(27)18-26(33)30-14-15-32(20(2)17-30)28(34)22-9-5-6-10-24(22)29/h3-10,12,16,20,27H,11,13-15,17-18H2,1-2H3.
What are the key properties of 1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 491.63 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 46078200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).