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

C20H25N3O3S2 — CID 60572430

IUPAC1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone
SMILESCc1cccc(N2CCN(S(=O)(=O)CC(=O)N3CCc4sccc4C3)CC2)c1
InChIInChI=1S/C20H25N3O3S2/c1-16-3-2-4-18(13-16)21-8-10-23(11-9-21)28(25,26)15-20(24)22-7-5-19-17(14-22)6-12-27-19/h2-4,6,12-13H,5,7-11,14-15H2,1H3
InChIKeyQNFNUGXBYUXPDW-UHFFFAOYSA-N
MW419.57 g/mol
LogP2.09
Rot. Bonds4

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

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone (PubChem CID 60572430) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone.

Molecular Properties

Compound Name1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone
PubChem CID60572430
Molecular FormulaC20H25N3O3S2
Molecular Weight419.57 g/mol
Exact Mass419.13
IUPAC Name1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone
SMILESCc1cccc(N2CCN(S(=O)(=O)CC(=O)N3CCc4sccc4C3)CC2)c1
InChIInChI=1S/C20H25N3O3S2/c1-16-3-2-4-18(13-16)21-8-10-23(11-9-21)28(25,26)15-20(24)22-7-5-19-17(14-22)6-12-27-19/h2-4,6,12-13H,5,7-11,14-15H2,1H3
InChIKeyQNFNUGXBYUXPDW-UHFFFAOYSA-N
XLogP2.09
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone
CID 124589148
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone;dihydrochloride
CID 120657575
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]acetamide
CID 60501653
3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
CID 53076897
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide
CID 86915821
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2,5-dimethylanilino)ethanone
CID 37201756
5-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 47138851
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111901085
N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]-3-methylbenzamide
CID 42469480
2-(2-amino-4-methylphenyl)sulfanyl-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 43302382
N-[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropyl]thiophene-2-carboxamide
CID 42175855
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900942

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone?
The IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone (CID 60572430) is 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone.
What is the SMILES notation for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone?
The canonical SMILES for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone is Cc1cccc(N2CCN(S(=O)(=O)CC(=O)N3CCc4sccc4C3)CC2)c1.
What is the InChIKey of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone?
The InChIKey is QNFNUGXBYUXPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S2/c1-16-3-2-4-18(13-16)21-8-10-23(11-9-21)28(25,26)15-20(24)22-7-5-19-17(14-22)6-12-27-19/h2-4,6,12-13H,5,7-11,14-15H2,1H3.
What are the key properties of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone?
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone has a molecular weight of 419.57 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylethanone is sourced from PubChem (CID 60572430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).