1-[(R)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine

C17H21N3O4S — CID 171282444

IUPAC1-[(R)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine
SMILESCOc1cc([C@H](c2cccs2)N2CCNCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H21N3O4S/c1-23-14-10-12(13(20(21)22)11-15(14)24-2)17(16-4-3-9-25-16)19-7-5-18-6-8-19/h3-4,9-11,17-18H,5-8H2,1-2H3/t17-/m1/s1
InChIKeyPSWUIHXDRPVNPE-QGZVFWFLSA-N
MW363.44 g/mol
LogP2.67
Rot. Bonds6

About 1-[(R)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine

1-[(R)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine (PubChem CID 171282444) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-[(R)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine.

Molecular Properties

Compound Name1-[(R)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine
PubChem CID171282444
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name1-[(R)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine
SMILESCOc1cc([C@H](c2cccs2)N2CCNCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H21N3O4S/c1-23-14-10-12(13(20(21)22)11-15(14)24-2)17(16-4-3-9-25-16)19-7-5-18-6-8-19/h3-4,9-11,17-18H,5-8H2,1-2H3/t17-/m1/s1
InChIKeyPSWUIHXDRPVNPE-QGZVFWFLSA-N
XLogP2.67
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
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-[(S)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171295065
2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171292046
1-[(S)-(4-methyl-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171291404
4-hydroxy-3-nitro-5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile
CID 171299536
1-[(R)-(2-methoxy-5-propan-2-ylphenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171284248
1-[(S)-(4-chloro-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine
CID 171290991
1-[(S)-(2,6-dimethoxy-4-methylphenyl)-thiophen-2-ylmethyl]piperazine
CID 171296575
1-[(S)-(2-fluoro-5-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171290741
4-bromo-2-methoxy-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171282069
1-[(4-ethoxy-3-methoxyphenyl)-thiophen-2-ylmethyl]piperazine
CID 5211514
1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3702871
1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentyl]piperazine
CID 171311221

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine?
The IUPAC name of 1-[(R)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine (CID 171282444) is 1-[(R)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine.
What is the SMILES notation for 1-[(R)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine?
The canonical SMILES for 1-[(R)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine is COc1cc([C@H](c2cccs2)N2CCNCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-[(R)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine?
The InChIKey is PSWUIHXDRPVNPE-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-23-14-10-12(13(20(21)22)11-15(14)24-2)17(16-4-3-9-25-16)19-7-5-18-6-8-19/h3-4,9-11,17-18H,5-8H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[(R)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine?
1-[(R)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine has a molecular weight of 363.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine is sourced from PubChem (CID 171282444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).