(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile

C21H28N4O3S — CID 108834870

IUPAC(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile
SMILESCN(C)CCN(/C=C(/C#N)C(=O)N1CCCc2ccccc21)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H28N4O3S/c1-23(2)11-12-24(19-9-13-29(27,28)16-19)15-18(14-22)21(26)25-10-5-7-17-6-3-4-8-20(17)25/h3-4,6,8,15,19H,5,7,9-13,16H2,1-2H3/b18-15-
InChIKeyNMHACXKXBKYWKY-SDXDJHTJSA-N
MW416.55 g/mol
LogP1.42
Rot. Bonds6

About (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile

(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile (PubChem CID 108834870) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile
PubChem CID108834870
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile
SMILESCN(C)CCN(/C=C(/C#N)C(=O)N1CCCc2ccccc21)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H28N4O3S/c1-23(2)11-12-24(19-9-13-29(27,28)16-19)15-18(14-22)21(26)25-10-5-7-17-6-3-4-8-20(17)25/h3-4,6,8,15,19H,5,7,9-13,16H2,1-2H3/b18-15-
InChIKeyNMHACXKXBKYWKY-SDXDJHTJSA-N
XLogP1.42
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[cyclohexyl(methyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834702
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enenitrile
CID 108834866
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethylamino]prop-2-enenitrile
CID 108834895
(Z)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854934
(Z)-N-benzyl-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108842277
(Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855307
(Z)-3-[bis(2-methylpropyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834915
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(1,1-dioxothiolan-3-yl)-propylamino]ethanone
CID 55437399
(Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide
CID 108830413
(Z)-2-cyano-N-cyclopentyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108835603
(Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863453
N-(1,1-dioxothiolan-3-yl)-N-methyl-2,3-dihydroindole-1-carboxamide
CID 108989408

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile?
The IUPAC name of (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile (CID 108834870) is (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile is CN(C)CCN(/C=C(/C#N)C(=O)N1CCCc2ccccc21)C1CCS(=O)(=O)C1.
What is the InChIKey of (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile?
The InChIKey is NMHACXKXBKYWKY-SDXDJHTJSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-23(2)11-12-24(19-9-13-29(27,28)16-19)15-18(14-22)21(26)25-10-5-7-17-6-3-4-8-20(17)25/h3-4,6,8,15,19H,5,7,9-13,16H2,1-2H3/b18-15-.
What are the key properties of (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile?
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile has a molecular weight of 416.55 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile is sourced from PubChem (CID 108834870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).