7-[[(Z)-3-(4-methylphenyl)-1-methylsulfanyl-3-oxoprop-1-enyl]amino]-2,4-dihydro-1H-isoquinolin-3-one

C20H20N2O2S — CID 161069206

IUPAC7-[[(Z)-3-(4-methylphenyl)-1-methylsulfanyl-3-oxoprop-1-enyl]amino]-2,4-dihydro-1H-isoquinolin-3-one
SMILESCS/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc2c(c1)CNC(=O)C2
InChIInChI=1S/C20H20N2O2S/c1-13-3-5-14(6-4-13)18(23)11-20(25-2)22-17-8-7-15-10-19(24)21-12-16(15)9-17/h3-9,11,22H,10,12H2,1-2H3,(H,21,24)/b20-11-
InChIKeyKEVXDRMHQDTVQT-JAIQZWGSSA-N
MW352.46 g/mol
LogP3.67
Rot. Bonds5

About 7-[[(Z)-3-(4-methylphenyl)-1-methylsulfanyl-3-oxoprop-1-enyl]amino]-2,4-dihydro-1H-isoquinolin-3-one

7-[[(Z)-3-(4-methylphenyl)-1-methylsulfanyl-3-oxoprop-1-enyl]amino]-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 161069206) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 7-[[(Z)-3-(4-methylphenyl)-1-methylsulfanyl-3-oxoprop-1-enyl]amino]-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name7-[[(Z)-3-(4-methylphenyl)-1-methylsulfanyl-3-oxoprop-1-enyl]amino]-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID161069206
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name7-[[(Z)-3-(4-methylphenyl)-1-methylsulfanyl-3-oxoprop-1-enyl]amino]-2,4-dihydro-1H-isoquinolin-3-one
SMILESCS/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc2c(c1)CNC(=O)C2
InChIInChI=1S/C20H20N2O2S/c1-13-3-5-14(6-4-13)18(23)11-20(25-2)22-17-8-7-15-10-19(24)21-12-16(15)9-17/h3-9,11,22H,10,12H2,1-2H3,(H,21,24)/b20-11-
InChIKeyKEVXDRMHQDTVQT-JAIQZWGSSA-N
XLogP3.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-[[(Z)-3-(4-methylphenyl)-1-methylsulfanyl-3-oxoprop-1-enyl]amino]-2,4-dihydro-1H-isoquinolin-3-one with MolForge

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Related Compounds

(Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
CID 13238136
1-(4-methylphenyl)-3-(2-oxo-1,3-dihydroindol-6-yl)urea
CID 165032229
(Z)-3-anilino-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
CID 12884917
2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid
CID 2933446
[4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid
CID 90421488
(E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346765
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methylphenyl)but-2-en-1-one
CID 23879735
3-(4-methylphenyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide
CID 119581012
3-(4-fluoro-3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 2951689
CID 163987538
CID 163987538
1,7-dimethyl-3-[2-methyl-5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]phenyl]-1,6-naphthyridin-2-one
CID 58369030
(Z)-3-(dimethylamino)-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
CID 134891951

Frequently Asked Questions

What is the IUPAC name of 7-[[(Z)-3-(4-methylphenyl)-1-methylsulfanyl-3-oxoprop-1-enyl]amino]-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 7-[[(Z)-3-(4-methylphenyl)-1-methylsulfanyl-3-oxoprop-1-enyl]amino]-2,4-dihydro-1H-isoquinolin-3-one (CID 161069206) is 7-[[(Z)-3-(4-methylphenyl)-1-methylsulfanyl-3-oxoprop-1-enyl]amino]-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 7-[[(Z)-3-(4-methylphenyl)-1-methylsulfanyl-3-oxoprop-1-enyl]amino]-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 7-[[(Z)-3-(4-methylphenyl)-1-methylsulfanyl-3-oxoprop-1-enyl]amino]-2,4-dihydro-1H-isoquinolin-3-one is CS/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc2c(c1)CNC(=O)C2.
What is the InChIKey of 7-[[(Z)-3-(4-methylphenyl)-1-methylsulfanyl-3-oxoprop-1-enyl]amino]-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is KEVXDRMHQDTVQT-JAIQZWGSSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-13-3-5-14(6-4-13)18(23)11-20(25-2)22-17-8-7-15-10-19(24)21-12-16(15)9-17/h3-9,11,22H,10,12H2,1-2H3,(H,21,24)/b20-11-.
What are the key properties of 7-[[(Z)-3-(4-methylphenyl)-1-methylsulfanyl-3-oxoprop-1-enyl]amino]-2,4-dihydro-1H-isoquinolin-3-one?
7-[[(Z)-3-(4-methylphenyl)-1-methylsulfanyl-3-oxoprop-1-enyl]amino]-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 352.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(Z)-3-(4-methylphenyl)-1-methylsulfanyl-3-oxoprop-1-enyl]amino]-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 161069206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).