2-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone

C17H17N3O4S — CID 18115116

IUPAC2-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C17H17N3O4S/c21-16(12-13-4-1-2-5-14(13)20(23)24)18-7-9-19(10-8-18)17(22)15-6-3-11-25-15/h1-6,11H,7-10,12H2
InChIKeyZIEJYCKWTUEDTO-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.18
Rot. Bonds4

About 2-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone

2-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 18115116) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID18115116
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name2-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C17H17N3O4S/c21-16(12-13-4-1-2-5-14(13)20(23)24)18-7-9-19(10-8-18)17(22)15-6-3-11-25-15/h1-6,11H,7-10,12H2
InChIKeyZIEJYCKWTUEDTO-UHFFFAOYSA-N
XLogP2.18
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-fluorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 38388235
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 39572412
(E)-3-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9022688
3-(2-aminophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 120608216
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-nitrophenyl)ethanone
CID 78849851
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 33135870
1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 51252135
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 134020582
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
2-(4-chlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 9022679
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 2971175
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 60651403

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone (CID 18115116) is 2-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 2-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is ZIEJYCKWTUEDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c21-16(12-13-4-1-2-5-14(13)20(23)24)18-7-9-19(10-8-18)17(22)15-6-3-11-25-15/h1-6,11H,7-10,12H2.
What are the key properties of 2-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
2-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 359.41 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 18115116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).