[[(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide

C20H19Cl2N3O2S — CID 121273038

IUPAC[[(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESC[C@H]1c2cccc(S(C)(=O)=NC#N)c2CCN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H19Cl2N3O2S/c1-13-14-5-3-8-19(28(2,27)24-12-23)15(14)9-10-25(13)20(26)11-16-17(21)6-4-7-18(16)22/h3-8,13H,9-11H2,1-2H3/t13-,28?/m0/s1
InChIKeyRURBLRNAFHUNCC-ICMNVNQKSA-N
MW436.36 g/mol
LogP4.62
Rot. Bonds3

About [[(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide

[[(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 121273038) has the molecular formula C20H19Cl2N3O2S and a molecular weight of 436.36 g/mol. Its IUPAC name is [[(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[[(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID121273038
Molecular FormulaC20H19Cl2N3O2S
Molecular Weight436.36 g/mol
Exact Mass435.06
IUPAC Name[[(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESC[C@H]1c2cccc(S(C)(=O)=NC#N)c2CCN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H19Cl2N3O2S/c1-13-14-5-3-8-19(28(2,27)24-12-23)15(14)9-10-25(13)20(26)11-16-17(21)6-4-7-18(16)22/h3-8,13H,9-11H2,1-2H3/t13-,28?/m0/s1
InChIKeyRURBLRNAFHUNCC-ICMNVNQKSA-N
XLogP4.62
TPSA73.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[[2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 154971867
2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121272914
1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 121272965
2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121272911
(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde
CID 121272956
1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 121273096
2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 145058634
2-(2,6-dichlorophenyl)-1-[(1S)-5-(methoxymethylsulfanyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121279040
3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile
CID 121273074
1-(4-amino-1-methyl-1,3-dihydroisoindol-2-yl)-2-(2,6-dichlorophenyl)ethanone
CID 121279466
2-[2-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-chlorobenzonitrile
CID 121269759
3-chloro-2-[2-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile
CID 121272938

Frequently Asked Questions

What is the IUPAC name of [[(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [[(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 121273038) is [[(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [[(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [[(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide is C[C@H]1c2cccc(S(C)(=O)=NC#N)c2CCN1C(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of [[(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is RURBLRNAFHUNCC-ICMNVNQKSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2S/c1-13-14-5-3-8-19(28(2,27)24-12-23)15(14)9-10-25(13)20(26)11-16-17(21)6-4-7-18(16)22/h3-8,13H,9-11H2,1-2H3/t13-,28?/m0/s1.
What are the key properties of [[(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
[[(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 436.36 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 121273038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).