N-[dihydroxy(phenyl)-λ4-sulfanyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-amine;molecular hydrogen

C21H26N2O2S — CID 142990240

IUPACN-[dihydroxy(phenyl)-λ4-sulfanyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-amine;molecular hydrogen
SMILESOS(O)(NC1CNc2ccc(-c3ccccc3)cc2C1)c1ccccc1.[H][H].[H][H]
InChIInChI=1S/C21H22N2O2S.2H2/c24-26(25,20-9-5-2-6-10-20)23-19-14-18-13-17(11-12-21(18)22-15-19)16-7-3-1-4-8-16;;/h1-13,19,22-25H,14-15H2;2*1H
InChIKeySMLGLYBVTVIBBI-UHFFFAOYSA-N
MW370.52 g/mol
LogP5.50
Rot. Bonds4

About N-[dihydroxy(phenyl)-λ4-sulfanyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-amine;molecular hydrogen

N-[dihydroxy(phenyl)-λ4-sulfanyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-amine;molecular hydrogen (PubChem CID 142990240) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is N-[dihydroxy(phenyl)-λ4-sulfanyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-amine;molecular hydrogen.

Molecular Properties

Compound NameN-[dihydroxy(phenyl)-λ4-sulfanyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-amine;molecular hydrogen
PubChem CID142990240
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC NameN-[dihydroxy(phenyl)-λ4-sulfanyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-amine;molecular hydrogen
SMILESOS(O)(NC1CNc2ccc(-c3ccccc3)cc2C1)c1ccccc1.[H][H].[H][H]
InChIInChI=1S/C21H22N2O2S.2H2/c24-26(25,20-9-5-2-6-10-20)23-19-14-18-13-17(11-12-21(18)22-15-19)16-7-3-1-4-8-16;;/h1-13,19,22-25H,14-15H2;2*1H
InChIKeySMLGLYBVTVIBBI-UHFFFAOYSA-N
XLogP5.50
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.52
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[dihydroxy(phenyl)-λ4-sulfanyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-amine;molecular hydrogen?
The IUPAC name of N-[dihydroxy(phenyl)-λ4-sulfanyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-amine;molecular hydrogen (CID 142990240) is N-[dihydroxy(phenyl)-λ4-sulfanyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-amine;molecular hydrogen.
What is the SMILES notation for N-[dihydroxy(phenyl)-λ4-sulfanyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-amine;molecular hydrogen?
The canonical SMILES for N-[dihydroxy(phenyl)-λ4-sulfanyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-amine;molecular hydrogen is OS(O)(NC1CNc2ccc(-c3ccccc3)cc2C1)c1ccccc1.[H][H].[H][H].
What is the InChIKey of N-[dihydroxy(phenyl)-λ4-sulfanyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-amine;molecular hydrogen?
The InChIKey is SMLGLYBVTVIBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S.2H2/c24-26(25,20-9-5-2-6-10-20)23-19-14-18-13-17(11-12-21(18)22-15-19)16-7-3-1-4-8-16;;/h1-13,19,22-25H,14-15H2;2*1H.
What are the key properties of N-[dihydroxy(phenyl)-λ4-sulfanyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-amine;molecular hydrogen?
N-[dihydroxy(phenyl)-λ4-sulfanyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-amine;molecular hydrogen has a molecular weight of 370.52 g/mol, XLogP of 5.50, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dihydroxy(phenyl)-λ4-sulfanyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-amine;molecular hydrogen is sourced from PubChem (CID 142990240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).