1-(1-benzothiophen-3-yl)-3-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one

C24H21N3O4S2 — CID 25098829

IUPAC1-(1-benzothiophen-3-yl)-3-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)CC1)c1csc2ccccc12
InChIInChI=1S/C24H21N3O4S2/c28-20(19-15-32-22-4-2-1-3-18(19)22)7-8-25-9-11-26(12-10-25)24(29)23-14-16-13-17(27(30)31)5-6-21(16)33-23/h1-6,13-15H,7-12H2
InChIKeyAZNVZNUGGCKNCU-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.05
Rot. Bonds6

About 1-(1-benzothiophen-3-yl)-3-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one

1-(1-benzothiophen-3-yl)-3-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 25098829) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID25098829
Molecular FormulaC24H21N3O4S2
Molecular Weight479.58 g/mol
Exact Mass479.10
IUPAC Name1-(1-benzothiophen-3-yl)-3-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)CC1)c1csc2ccccc12
InChIInChI=1S/C24H21N3O4S2/c28-20(19-15-32-22-4-2-1-3-18(19)22)7-8-25-9-11-26(12-10-25)24(29)23-14-16-13-17(27(30)31)5-6-21(16)33-23/h1-6,13-15H,7-12H2
InChIKeyAZNVZNUGGCKNCU-UHFFFAOYSA-N
XLogP5.05
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 71591300
3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 5006569
ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 2336992
(4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119374130
1-benzothiophen-2-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone
CID 80660821
7-[[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46656294
1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 119415603
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 41115969
N-(2,3-dimethylphenyl)-2-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 26810801
1-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308320
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 41116486
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 16874770

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one (CID 25098829) is 1-(1-benzothiophen-3-yl)-3-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one is O=C(CCN1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)CC1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is AZNVZNUGGCKNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c28-20(19-15-32-22-4-2-1-3-18(19)22)7-8-25-9-11-26(12-10-25)24(29)23-14-16-13-17(27(30)31)5-6-21(16)33-23/h1-6,13-15H,7-12H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
1-(1-benzothiophen-3-yl)-3-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 479.58 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 25098829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).