[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone

C15H14ClN3O3S — CID 2916967

IUPAC[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C15H14ClN3O3S/c16-12-10-11(19(21)22)3-4-13(12)17-5-7-18(8-6-17)15(20)14-2-1-9-23-14/h1-4,9-10H,5-8H2
InChIKeyTXSQSQGAQOEQAC-UHFFFAOYSA-N
MW351.81 g/mol
LogP3.27
Rot. Bonds3

About [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone

[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 2916967) has the molecular formula C15H14ClN3O3S and a molecular weight of 351.81 g/mol. Its IUPAC name is [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID2916967
Molecular FormulaC15H14ClN3O3S
Molecular Weight351.81 g/mol
Exact Mass351.04
IUPAC Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C15H14ClN3O3S/c16-12-10-11(19(21)22)3-4-13(12)17-5-7-18(8-6-17)15(20)14-2-1-9-23-14/h1-4,9-10H,5-8H2
InChIKeyTXSQSQGAQOEQAC-UHFFFAOYSA-N
XLogP3.27
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(2-chloro-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone (CID 2916967) is [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is TXSQSQGAQOEQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3S/c16-12-10-11(19(21)22)3-4-13(12)17-5-7-18(8-6-17)15(20)14-2-1-9-23-14/h1-4,9-10H,5-8H2.
What are the key properties of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone?
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 351.81 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2916967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).