[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[(2-amino-3-methylbutyl)amino]ethylsulfanylformate;hydrochloride

C24H33ClN2O4S — CID 175392677

IUPAC[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[(2-amino-3-methylbutyl)amino]ethylsulfanylformate;hydrochloride
SMILESCOc1cc(/C=C/c2ccc(OC(=O)SCCNCC(N)C(C)C)cc2)cc(OC)c1.Cl
InChIInChI=1S/C24H32N2O4S.ClH/c1-17(2)23(25)16-26-11-12-31-24(27)30-20-9-7-18(8-10-20)5-6-19-13-21(28-3)15-22(14-19)29-4;/h5-10,13-15,17,23,26H,11-12,16,25H2,1-4H3;1H/b6-5+;
InChIKeyNOHIAPNWGYHFGV-IPZCTEOASA-N
MW481.06 g/mol
LogP5.10
Rot. Bonds11

About [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[(2-amino-3-methylbutyl)amino]ethylsulfanylformate;hydrochloride

[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[(2-amino-3-methylbutyl)amino]ethylsulfanylformate;hydrochloride (PubChem CID 175392677) has the molecular formula C24H33ClN2O4S and a molecular weight of 481.06 g/mol. Its IUPAC name is [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[(2-amino-3-methylbutyl)amino]ethylsulfanylformate;hydrochloride.

Molecular Properties

Compound Name[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[(2-amino-3-methylbutyl)amino]ethylsulfanylformate;hydrochloride
PubChem CID175392677
Molecular FormulaC24H33ClN2O4S
Molecular Weight481.06 g/mol
Exact Mass480.18
IUPAC Name[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[(2-amino-3-methylbutyl)amino]ethylsulfanylformate;hydrochloride
SMILESCOc1cc(/C=C/c2ccc(OC(=O)SCCNCC(N)C(C)C)cc2)cc(OC)c1.Cl
InChIInChI=1S/C24H32N2O4S.ClH/c1-17(2)23(25)16-26-11-12-31-24(27)30-20-9-7-18(8-10-20)5-6-19-13-21(28-3)15-22(14-19)29-4;/h5-10,13-15,17,23,26H,11-12,16,25H2,1-4H3;1H/b6-5+;
InChIKeyNOHIAPNWGYHFGV-IPZCTEOASA-N
XLogP5.10
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.06
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[(2-amino-3-methylbutyl)amino]ethylsulfanylformate
CID 175392678
3-[(2-amino-3-methylbutanoyl)amino]propyl [4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbonate
CID 175930852
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-aminoacetate;hydrochloride
CID 46190957
[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] N,N-di(propan-2-yl)carbamate
CID 78127654
[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] carbamate
CID 174666755
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl carbonate
CID 166885285
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[5-(2-methylpropyl)cyclohepta-1,4,6-trien-1-yl]propanoate
CID 91086978
[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-methylpropanoate;[4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]phenyl] 2-methylpropanoate
CID 160550826
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91744795
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
CID 15511507

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[(2-amino-3-methylbutyl)amino]ethylsulfanylformate;hydrochloride?
The IUPAC name of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[(2-amino-3-methylbutyl)amino]ethylsulfanylformate;hydrochloride (CID 175392677) is [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[(2-amino-3-methylbutyl)amino]ethylsulfanylformate;hydrochloride.
What is the SMILES notation for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[(2-amino-3-methylbutyl)amino]ethylsulfanylformate;hydrochloride?
The canonical SMILES for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[(2-amino-3-methylbutyl)amino]ethylsulfanylformate;hydrochloride is COc1cc(/C=C/c2ccc(OC(=O)SCCNCC(N)C(C)C)cc2)cc(OC)c1.Cl.
What is the InChIKey of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[(2-amino-3-methylbutyl)amino]ethylsulfanylformate;hydrochloride?
The InChIKey is NOHIAPNWGYHFGV-IPZCTEOASA-N. The full InChI is InChI=1S/C24H32N2O4S.ClH/c1-17(2)23(25)16-26-11-12-31-24(27)30-20-9-7-18(8-10-20)5-6-19-13-21(28-3)15-22(14-19)29-4;/h5-10,13-15,17,23,26H,11-12,16,25H2,1-4H3;1H/b6-5+;.
What are the key properties of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[(2-amino-3-methylbutyl)amino]ethylsulfanylformate;hydrochloride?
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[(2-amino-3-methylbutyl)amino]ethylsulfanylformate;hydrochloride has a molecular weight of 481.06 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[(2-amino-3-methylbutyl)amino]ethylsulfanylformate;hydrochloride is sourced from PubChem (CID 175392677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).