(Z)-2-amino-2-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]ethenethiol

C25H32N2O2S — CID 146350999

IUPAC(Z)-2-amino-2-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]ethenethiol
SMILESCc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)c(/C(N)=C/S)c1
InChIInChI=1S/C25H32N2O2S/c1-17-3-6-25(23(13-17)24(26)16-30)29-15-20-5-4-19-14-27(10-7-22(19)18(20)2)21-8-11-28-12-9-21/h3-6,13,16,21,30H,7-12,14-15,26H2,1-2H3/b24-16-
InChIKeyJCVZKLLCQCMRSO-JLPGSUDCSA-N
MW424.61 g/mol
LogP4.61
Rot. Bonds5

About (Z)-2-amino-2-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]ethenethiol

(Z)-2-amino-2-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]ethenethiol (PubChem CID 146350999) has the molecular formula C25H32N2O2S and a molecular weight of 424.61 g/mol. Its IUPAC name is (Z)-2-amino-2-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]ethenethiol.

Molecular Properties

Compound Name(Z)-2-amino-2-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]ethenethiol
PubChem CID146350999
Molecular FormulaC25H32N2O2S
Molecular Weight424.61 g/mol
Exact Mass424.22
IUPAC Name(Z)-2-amino-2-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]ethenethiol
SMILESCc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)c(/C(N)=C/S)c1
InChIInChI=1S/C25H32N2O2S/c1-17-3-6-25(23(13-17)24(26)16-30)29-15-20-5-4-19-14-27(10-7-22(19)18(20)2)21-8-11-28-12-9-21/h3-6,13,16,21,30H,7-12,14-15,26H2,1-2H3/b24-16-
InChIKeyJCVZKLLCQCMRSO-JLPGSUDCSA-N
XLogP4.61
TPSA47.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-2-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]ethenethiol?
The IUPAC name of (Z)-2-amino-2-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]ethenethiol (CID 146350999) is (Z)-2-amino-2-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]ethenethiol.
What is the SMILES notation for (Z)-2-amino-2-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]ethenethiol?
The canonical SMILES for (Z)-2-amino-2-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]ethenethiol is Cc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)c(/C(N)=C/S)c1.
What is the InChIKey of (Z)-2-amino-2-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]ethenethiol?
The InChIKey is JCVZKLLCQCMRSO-JLPGSUDCSA-N. The full InChI is InChI=1S/C25H32N2O2S/c1-17-3-6-25(23(13-17)24(26)16-30)29-15-20-5-4-19-14-27(10-7-22(19)18(20)2)21-8-11-28-12-9-21/h3-6,13,16,21,30H,7-12,14-15,26H2,1-2H3/b24-16-.
What are the key properties of (Z)-2-amino-2-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]ethenethiol?
(Z)-2-amino-2-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]ethenethiol has a molecular weight of 424.61 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-2-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]ethenethiol is sourced from PubChem (CID 146350999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).