(E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride

C27H31Cl2NO2S — CID 23078219

IUPAC(E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride
SMILESCC/C(N)=C(\CO)CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl.Cl
InChIInChI=1S/C27H30ClNO2S.ClH/c1-2-27(29)22(18-30)11-6-10-21-14-15-25(17-26(21)28)32-24-13-7-12-23(16-24)31-19-20-8-4-3-5-9-20;/h3-5,7-9,12-17,30H,2,6,10-11,18-19,29H2,1H3;1H/b27-22+;
InChIKeyPDBMMEZDAAQXJY-NYUAYZFWSA-N
MW504.52 g/mol
LogP7.43
Rot. Bonds11

About (E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride

(E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride (PubChem CID 23078219) has the molecular formula C27H31Cl2NO2S and a molecular weight of 504.52 g/mol. Its IUPAC name is (E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride.

Molecular Properties

Compound Name(E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride
PubChem CID23078219
Molecular FormulaC27H31Cl2NO2S
Molecular Weight504.52 g/mol
Exact Mass503.15
IUPAC Name(E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride
SMILESCC/C(N)=C(\CO)CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl.Cl
InChIInChI=1S/C27H30ClNO2S.ClH/c1-2-27(29)22(18-30)11-6-10-21-14-15-25(17-26(21)28)32-24-13-7-12-23(16-24)31-19-20-8-4-3-5-9-20;/h3-5,7-9,12-17,30H,2,6,10-11,18-19,29H2,1H3;1H/b27-22+;
InChIKeyPDBMMEZDAAQXJY-NYUAYZFWSA-N
XLogP7.43
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.52
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride with MolForge

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Related Compounds

3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propan-1-ol
CID 59837293
2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride
CID 23078200
1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol
CID 141165630
[(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid
CID 23094189
[2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
CID 58672855
5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate
CID 161057926
6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1-diethoxyphosphorylhex-1-en-3-amine;hydrochloride
CID 131727194
tert-butyl N-[7-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-4-(hydroxymethyl)hept-2-en-4-yl]carbamate
CID 91004743
methyl 2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-2-(hydroxymethyl)pent-4-ynoate
CID 23078193
[(2R)-2-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 51529911
4-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-4-ethyl-1,3-oxazolidin-2-one
CID 59383841
[3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium
CID 162621590

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride?
The IUPAC name of (E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride (CID 23078219) is (E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride.
What is the SMILES notation for (E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride?
The canonical SMILES for (E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride is CC/C(N)=C(\CO)CCCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl.Cl.
What is the InChIKey of (E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride?
The InChIKey is PDBMMEZDAAQXJY-NYUAYZFWSA-N. The full InChI is InChI=1S/C27H30ClNO2S.ClH/c1-2-27(29)22(18-30)11-6-10-21-14-15-25(17-26(21)28)32-24-13-7-12-23(16-24)31-19-20-8-4-3-5-9-20;/h3-5,7-9,12-17,30H,2,6,10-11,18-19,29H2,1H3;1H/b27-22+;.
What are the key properties of (E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride?
(E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride has a molecular weight of 504.52 g/mol, XLogP of 7.43, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride is sourced from PubChem (CID 23078219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).