1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone

C20H22N4O4S — CID 46700231

IUPAC1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(C(=O)N3CCc4sccc4C3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H22N4O4S/c1-14(25)21-7-9-22(10-8-21)17-3-2-15(12-18(17)24(27)28)20(26)23-6-4-19-16(13-23)5-11-29-19/h2-3,5,11-12H,4,6-10,13H2,1H3
InChIKeyUVEUWKIUUPDBLO-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.52
Rot. Bonds3

About 1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone

1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone (PubChem CID 46700231) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone
PubChem CID46700231
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(C(=O)N3CCc4sccc4C3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H22N4O4S/c1-14(25)21-7-9-22(10-8-21)17-3-2-15(12-18(17)24(27)28)20(26)23-6-4-19-16(13-23)5-11-29-19/h2-3,5,11-12H,4,6-10,13H2,1H3
InChIKeyUVEUWKIUUPDBLO-UHFFFAOYSA-N
XLogP2.52
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone;hydrochloride
CID 120655860
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 108732132
1-[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 55670396
2-(4-acetyl-2-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 133285298
4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
CID 51192137
4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzoic acid
CID 43452700
1-[4-[4-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 55480883
1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone
CID 52855654
4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide
CID 3290335
4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide
CID 55375511
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 110839312

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone (CID 46700231) is 1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(C(=O)N3CCc4sccc4C3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone?
The InChIKey is UVEUWKIUUPDBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-14(25)21-7-9-22(10-8-21)17-3-2-15(12-18(17)24(27)28)20(26)23-6-4-19-16(13-23)5-11-29-19/h2-3,5,11-12H,4,6-10,13H2,1H3.
What are the key properties of 1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone?
1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone has a molecular weight of 414.49 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-nitrophenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46700231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).