(5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

C17H20N4O3S — CID 120996833

IUPAC(5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C17H20N4O3S/c22-17(20-6-3-14(11-20)19-7-4-18-5-8-19)16-10-12-9-13(21(23)24)1-2-15(12)25-16/h1-2,9-10,14,18H,3-8,11H2
InChIKeyIKYAIWNXCRGJET-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.93
Rot. Bonds3

About (5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

(5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 120996833) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is (5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
PubChem CID120996833
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name(5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C17H20N4O3S/c22-17(20-6-3-14(11-20)19-7-4-18-5-8-19)16-10-12-9-13(21(23)24)1-2-15(12)25-16/h1-2,9-10,14,18H,3-8,11H2
InChIKeyIKYAIWNXCRGJET-UHFFFAOYSA-N
XLogP1.93
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
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-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 119415603
(5-nitro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996770
(4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119374130
(3-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996882
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120658742
(5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997241
(3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997266
(5-nitrothiophen-2-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66202829
(3-bromo-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995986
5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 122119411
2-methyl-2-(4-nitrophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120995254
(2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994943

Frequently Asked Questions

What is the IUPAC name of (5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (CID 120996833) is (5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCC(N2CCNCC2)C1.
What is the InChIKey of (5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is IKYAIWNXCRGJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c22-17(20-6-3-14(11-20)19-7-4-18-5-8-19)16-10-12-9-13(21(23)24)1-2-15(12)25-16/h1-2,9-10,14,18H,3-8,11H2.
What are the key properties of (5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
(5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 360.44 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 120996833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).