2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol

C16H19N3O4S — CID 171292046

IUPAC2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
SMILESCOc1cc([C@@H](c2cccs2)N2CCNCC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H19N3O4S/c1-23-13-10-11(9-12(16(13)20)19(21)22)15(14-3-2-8-24-14)18-6-4-17-5-7-18/h2-3,8-10,15,17,20H,4-7H2,1H3/t15-/m0/s1
InChIKeyXMLYFFRQROTOKA-HNNXBMFYSA-N
MW349.41 g/mol
LogP2.37
Rot. Bonds5

About 2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol

2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol (PubChem CID 171292046) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
PubChem CID171292046
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
SMILESCOc1cc([C@@H](c2cccs2)N2CCNCC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H19N3O4S/c1-23-13-10-11(9-12(16(13)20)19(21)22)15(14-3-2-8-24-14)18-6-4-17-5-7-18/h2-3,8-10,15,17,20H,4-7H2,1H3/t15-/m0/s1
InChIKeyXMLYFFRQROTOKA-HNNXBMFYSA-N
XLogP2.37
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.37
H-Bond Donors ≤ 52
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-[(R)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine
CID 171282444
1-[(S)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171295065
2-chloro-6-methoxy-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171296198
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171292025
2-methoxy-6-nitro-4-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171279403
4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol
CID 171279436
1-[(S)-(4-methyl-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171291404
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol
CID 171292032
1-[(S)-(4-chloro-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine
CID 171290991
4-hydroxy-3-nitro-5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile
CID 171299536
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol
CID 171307979
(3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306169

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
The IUPAC name of 2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol (CID 171292046) is 2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol.
What is the SMILES notation for 2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
The canonical SMILES for 2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol is COc1cc([C@@H](c2cccs2)N2CCNCC2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
The InChIKey is XMLYFFRQROTOKA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-23-13-10-11(9-12(16(13)20)19(21)22)15(14-3-2-8-24-14)18-6-4-17-5-7-18/h2-3,8-10,15,17,20H,4-7H2,1H3/t15-/m0/s1.
What are the key properties of 2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol?
2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol has a molecular weight of 349.41 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol is sourced from PubChem (CID 171292046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).