(Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)prop-2-enamide

C17H24N4O4S — CID 108863453

IUPAC(Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCN(C)CCN(/C=C(/C#N)C(=O)NCc1ccco1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N4O4S/c1-20(2)6-7-21(15-5-9-26(23,24)13-15)12-14(10-18)17(22)19-11-16-4-3-8-25-16/h3-4,8,12,15H,5-7,9,11,13H2,1-2H3,(H,19,22)/b14-12-
InChIKeyUDPKUCPHGYLYGE-OWBHPGMISA-N
MW380.47 g/mol
LogP0.35
Rot. Bonds8

About (Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)prop-2-enamide

(Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 108863453) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID108863453
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name(Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCN(C)CCN(/C=C(/C#N)C(=O)NCc1ccco1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N4O4S/c1-20(2)6-7-21(15-5-9-26(23,24)13-15)12-14(10-18)17(22)19-11-16-4-3-8-25-16/h3-4,8,12,15H,5-7,9,11,13H2,1-2H3,(H,19,22)/b14-12-
InChIKeyUDPKUCPHGYLYGE-OWBHPGMISA-N
XLogP0.35
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)prop-2-enamide with MolForge

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Related Compounds

(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)-2-cyano-N-cyclopentyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108835603
(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863327
4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylbenzene-1,4-dicarboxamide
CID 109046549
(Z)-2-cyano-3-(dibutylamino)-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863428
(Z)-2-cyano-N-cyclohexyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide
CID 108830413
4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylcyclohexane-1,4-dicarboxamide
CID 109147772
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile
CID 108834870
(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-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide
CID 108854562
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829293

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)prop-2-enamide (CID 108863453) is (Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)prop-2-enamide is CN(C)CCN(/C=C(/C#N)C(=O)NCc1ccco1)C1CCS(=O)(=O)C1.
What is the InChIKey of (Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is UDPKUCPHGYLYGE-OWBHPGMISA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-20(2)6-7-21(15-5-9-26(23,24)13-15)12-14(10-18)17(22)19-11-16-4-3-8-25-16/h3-4,8,12,15H,5-7,9,11,13H2,1-2H3,(H,19,22)/b14-12-.
What are the key properties of (Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)prop-2-enamide?
(Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 380.47 g/mol, XLogP of 0.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 108863453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).