3-(2-aminophenyl)sulfanyl-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylpropan-1-one

C27H26N2OS — CID 2731559

IUPAC3-(2-aminophenyl)sulfanyl-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylpropan-1-one
SMILESCN(C)c1ccc(C(CC(=O)c2ccc3ccccc3c2)Sc2ccccc2N)cc1
InChIInChI=1S/C27H26N2OS/c1-29(2)23-15-13-20(14-16-23)27(31-26-10-6-5-9-24(26)28)18-25(30)22-12-11-19-7-3-4-8-21(19)17-22/h3-17,27H,18,28H2,1-2H3
InChIKeyNCNZYHUSNFCARR-UHFFFAOYSA-N
MW426.59 g/mol
LogP6.59
Rot. Bonds7

About 3-(2-aminophenyl)sulfanyl-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylpropan-1-one

3-(2-aminophenyl)sulfanyl-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylpropan-1-one (PubChem CID 2731559) has the molecular formula C27H26N2OS and a molecular weight of 426.59 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanyl-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanyl-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylpropan-1-one
PubChem CID2731559
Molecular FormulaC27H26N2OS
Molecular Weight426.59 g/mol
Exact Mass426.18
IUPAC Name3-(2-aminophenyl)sulfanyl-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylpropan-1-one
SMILESCN(C)c1ccc(C(CC(=O)c2ccc3ccccc3c2)Sc2ccccc2N)cc1
InChIInChI=1S/C27H26N2OS/c1-29(2)23-15-13-20(14-16-23)27(31-26-10-6-5-9-24(26)28)18-25(30)22-12-11-19-7-3-4-8-21(19)17-22/h3-17,27H,18,28H2,1-2H3
InChIKeyNCNZYHUSNFCARR-UHFFFAOYSA-N
XLogP6.59
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one
CID 56696437
2,2-bis[4-(dimethylamino)phenyl]-1-naphthalen-2-ylethanone
CID 102341898
(3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one
CID 1212518
(3S)-3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-1-one
CID 27017485
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]naphthalene-2-carboxamide
CID 90581445
3-amino-4,4-dimethyl-1-naphthalen-2-ylpentan-1-one
CID 116608473
[(1R)-1-[4-(dimethylamino)phenyl]-2-(naphthalene-2-carbonylamino)ethyl]-dimethylazanium
CID 7496036
1-[6-(dimethylamino)naphthalen-2-yl]-2-hydroxyethanone
CID 177451598
3-amino-5,5-dimethyl-1-naphthalen-2-ylhexan-1-one
CID 116614651
1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one;propane
CID 66749463
3-methyl-1-naphthalen-2-ylhexan-1-one
CID 55187540
2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile
CID 53372806

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)sulfanyl-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylpropan-1-one?
The IUPAC name of 3-(2-aminophenyl)sulfanyl-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylpropan-1-one (CID 2731559) is 3-(2-aminophenyl)sulfanyl-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylpropan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)sulfanyl-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylpropan-1-one?
The canonical SMILES for 3-(2-aminophenyl)sulfanyl-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylpropan-1-one is CN(C)c1ccc(C(CC(=O)c2ccc3ccccc3c2)Sc2ccccc2N)cc1.
What is the InChIKey of 3-(2-aminophenyl)sulfanyl-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylpropan-1-one?
The InChIKey is NCNZYHUSNFCARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2OS/c1-29(2)23-15-13-20(14-16-23)27(31-26-10-6-5-9-24(26)28)18-25(30)22-12-11-19-7-3-4-8-21(19)17-22/h3-17,27H,18,28H2,1-2H3.
What are the key properties of 3-(2-aminophenyl)sulfanyl-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylpropan-1-one?
3-(2-aminophenyl)sulfanyl-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylpropan-1-one has a molecular weight of 426.59 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanyl-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylpropan-1-one is sourced from PubChem (CID 2731559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).