1-[(S)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride

C17H23Cl2N3O4S — CID 171295065

IUPAC1-[(S)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
SMILESCOc1cc([C@@H](c2cccs2)N2CCNCC2)c([N+](=O)[O-])cc1OC.Cl.Cl
InChIInChI=1S/C17H21N3O4S.2ClH/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;2*1H/t17-;;/m0../s1
InChIKeyCKRYVIUYGPQMJR-RMRYJAPISA-N
MW436.36 g/mol
LogP3.51
Rot. Bonds6

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

1-[(S)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride (PubChem CID 171295065) has the molecular formula C17H23Cl2N3O4S and a molecular weight of 436.36 g/mol. Its IUPAC name is 1-[(S)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
PubChem CID171295065
Molecular FormulaC17H23Cl2N3O4S
Molecular Weight436.36 g/mol
Exact Mass435.08
IUPAC Name1-[(S)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
SMILESCOc1cc([C@@H](c2cccs2)N2CCNCC2)c([N+](=O)[O-])cc1OC.Cl.Cl
InChIInChI=1S/C17H21N3O4S.2ClH/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;2*1H/t17-;;/m0../s1
InChIKeyCKRYVIUYGPQMJR-RMRYJAPISA-N
XLogP3.51
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 53.51
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-[(R)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine
CID 171282444
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
1-[(R)-(2-methoxy-5-propan-2-ylphenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171284248
1-[(S)-(2-fluoro-5-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171290741
1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171282455
4-hydroxy-3-nitro-5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile
CID 171299536
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-[(R)-(4-methoxy-2-methylphenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171282622
1-[(S)-(4-methoxy-3-methylphenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171295210
1-[(R)-(5-nitrothiophen-3-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171284413

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride (CID 171295065) is 1-[(S)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride is COc1cc([C@@H](c2cccs2)N2CCNCC2)c([N+](=O)[O-])cc1OC.Cl.Cl.
What is the InChIKey of 1-[(S)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
The InChIKey is CKRYVIUYGPQMJR-RMRYJAPISA-N. The full InChI is InChI=1S/C17H21N3O4S.2ClH/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;2*1H/t17-;;/m0../s1.
What are the key properties of 1-[(S)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride?
1-[(S)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride has a molecular weight of 436.36 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171295065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).