(4-methyl-2-phenylpiperazin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone

C20H19N3O3S — CID 46533962

IUPAC(4-methyl-2-phenylpiperazin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone
SMILESCN1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)C(c2ccccc2)C1
InChIInChI=1S/C20H19N3O3S/c1-21-9-10-22(17(13-21)14-5-3-2-4-6-14)20(24)19-12-15-11-16(23(25)26)7-8-18(15)27-19/h2-8,11-12,17H,9-10,13H2,1H3
InChIKeyZQEOCMCLFKRKON-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.94
Rot. Bonds3

About (4-methyl-2-phenylpiperazin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone

(4-methyl-2-phenylpiperazin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone (PubChem CID 46533962) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is (4-methyl-2-phenylpiperazin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-methyl-2-phenylpiperazin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone
PubChem CID46533962
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name(4-methyl-2-phenylpiperazin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone
SMILESCN1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)C(c2ccccc2)C1
InChIInChI=1S/C20H19N3O3S/c1-21-9-10-22(17(13-21)14-5-3-2-4-6-14)20(24)19-12-15-11-16(23(25)26)7-8-18(15)27-19/h2-8,11-12,17H,9-10,13H2,1H3
InChIKeyZQEOCMCLFKRKON-UHFFFAOYSA-N
XLogP3.94
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-phenylpiperazin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone?
The IUPAC name of (4-methyl-2-phenylpiperazin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone (CID 46533962) is (4-methyl-2-phenylpiperazin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for (4-methyl-2-phenylpiperazin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for (4-methyl-2-phenylpiperazin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone is CN1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)C(c2ccccc2)C1.
What is the InChIKey of (4-methyl-2-phenylpiperazin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone?
The InChIKey is ZQEOCMCLFKRKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-21-9-10-22(17(13-21)14-5-3-2-4-6-14)20(24)19-12-15-11-16(23(25)26)7-8-18(15)27-19/h2-8,11-12,17H,9-10,13H2,1H3.
What are the key properties of (4-methyl-2-phenylpiperazin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone?
(4-methyl-2-phenylpiperazin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone has a molecular weight of 381.46 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-phenylpiperazin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 46533962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).