[4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone

C16H17N3O4S — CID 2536948

IUPAC[4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C16H17N3O4S/c1-23-13-5-3-2-4-12(13)17-8-10-18(11-9-17)16(20)14-6-7-15(24-14)19(21)22/h2-7H,8-11H2,1H3
InChIKeyLMTIZRCZLHTMBX-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.63
Rot. Bonds4

About [4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone

[4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone (PubChem CID 2536948) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
PubChem CID2536948
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name[4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C16H17N3O4S/c1-23-13-5-3-2-4-12(13)17-8-10-18(11-9-17)16(20)14-6-7-15(24-14)19(21)22/h2-7H,8-11H2,1H3
InChIKeyLMTIZRCZLHTMBX-UHFFFAOYSA-N
XLogP2.63
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone (CID 2536948) is [4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for [4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for [4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone is COc1ccccc1N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of [4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The InChIKey is LMTIZRCZLHTMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-23-13-5-3-2-4-12(13)17-8-10-18(11-9-17)16(20)14-6-7-15(24-14)19(21)22/h2-7H,8-11H2,1H3.
What are the key properties of [4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
[4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone has a molecular weight of 347.40 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyphenyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 2536948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).