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

C16H21Cl3N2O2S — CID 171296198

IUPAC2-chloro-6-methoxy-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
SMILESCOc1cc([C@@H](c2cccs2)N2CCNCC2)cc(Cl)c1O.Cl.Cl
InChIInChI=1S/C16H19ClN2O2S.2ClH/c1-21-13-10-11(9-12(17)16(13)20)15(14-3-2-8-22-14)19-6-4-18-5-7-19;;/h2-3,8-10,15,18,20H,4-7H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyDWLOOGKXUBYSLP-CKUXDGONSA-N
MW411.78 g/mol
LogP3.95
Rot. Bonds4

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

2-chloro-6-methoxy-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride (PubChem CID 171296198) has the molecular formula C16H21Cl3N2O2S and a molecular weight of 411.78 g/mol. Its IUPAC name is 2-chloro-6-methoxy-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-chloro-6-methoxy-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
PubChem CID171296198
Molecular FormulaC16H21Cl3N2O2S
Molecular Weight411.78 g/mol
Exact Mass410.04
IUPAC Name2-chloro-6-methoxy-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
SMILESCOc1cc([C@@H](c2cccs2)N2CCNCC2)cc(Cl)c1O.Cl.Cl
InChIInChI=1S/C16H19ClN2O2S.2ClH/c1-21-13-10-11(9-12(17)16(13)20)15(14-3-2-8-22-14)19-6-4-18-5-7-19;;/h2-3,8-10,15,18,20H,4-7H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyDWLOOGKXUBYSLP-CKUXDGONSA-N
XLogP3.95
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.78
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171292046
1-[(S)-(4-methoxy-3-methylphenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171295210
5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzene-1,3-diol;dihydrochloride
CID 171273859
4-bromo-2-methoxy-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171282069
2-chloro-4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol;dihydrochloride
CID 171296210
2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;hydrochloride
CID 171182151
1-[(S)-(3,5-dichlorophenyl)-thiophen-2-ylmethyl]piperazine
CID 171288405
2,6-ditert-butyl-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171284901
2,6-dibromo-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171286564
1-[(S)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethyl]piperazine
CID 171290700
1-[(4-ethoxy-3-methoxyphenyl)-thiophen-2-ylmethyl]piperazine
CID 5211514
2,4-dichloro-6-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171272195

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methoxy-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride?
The IUPAC name of 2-chloro-6-methoxy-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride (CID 171296198) is 2-chloro-6-methoxy-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride.
What is the SMILES notation for 2-chloro-6-methoxy-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride?
The canonical SMILES for 2-chloro-6-methoxy-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride is COc1cc([C@@H](c2cccs2)N2CCNCC2)cc(Cl)c1O.Cl.Cl.
What is the InChIKey of 2-chloro-6-methoxy-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride?
The InChIKey is DWLOOGKXUBYSLP-CKUXDGONSA-N. The full InChI is InChI=1S/C16H19ClN2O2S.2ClH/c1-21-13-10-11(9-12(17)16(13)20)15(14-3-2-8-22-14)19-6-4-18-5-7-19;;/h2-3,8-10,15,18,20H,4-7H2,1H3;2*1H/t15-;;/m0../s1.
What are the key properties of 2-chloro-6-methoxy-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride?
2-chloro-6-methoxy-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride has a molecular weight of 411.78 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methoxy-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride is sourced from PubChem (CID 171296198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).