(Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide

C13H20ClN3O4S — CID 108854562

IUPAC(Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide
SMILESCOCCN(/C=C(/C#N)C(=O)NCCCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H20ClN3O4S/c1-21-6-5-17(12-2-7-22(19,20)10-12)9-11(8-15)13(18)16-4-3-14/h9,12H,2-7,10H2,1H3,(H,16,18)/b11-9-
InChIKeyMLRIMUYVFRXJGL-LUAWRHEFSA-N
MW349.84 g/mol
LogP-0.12
Rot. Bonds8

About (Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide

(Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide (PubChem CID 108854562) has the molecular formula C13H20ClN3O4S and a molecular weight of 349.84 g/mol. Its IUPAC name is (Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide
PubChem CID108854562
Molecular FormulaC13H20ClN3O4S
Molecular Weight349.84 g/mol
Exact Mass349.09
IUPAC Name(Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide
SMILESCOCCN(/C=C(/C#N)C(=O)NCCCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H20ClN3O4S/c1-21-6-5-17(12-2-7-22(19,20)10-12)9-11(8-15)13(18)16-4-3-14/h9,12H,2-7,10H2,1H3,(H,16,18)/b11-9-
InChIKeyMLRIMUYVFRXJGL-LUAWRHEFSA-N
XLogP-0.12
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide with MolForge

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Related Compounds

4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819240
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838588
(Z)-N-(3-acetylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide
CID 108856800
(Z)-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819986
3-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819613
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822596
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833009
(Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108854558
(Z)-2-cyano-N-cyclopentyl-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108835603
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829293
(Z)-N-benzyl-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108842277
N'-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-N'-(2-methoxyethyl)oxamide
CID 108527246

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide?
The IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide (CID 108854562) is (Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide is COCCN(/C=C(/C#N)C(=O)NCCCl)C1CCS(=O)(=O)C1.
What is the InChIKey of (Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide?
The InChIKey is MLRIMUYVFRXJGL-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H20ClN3O4S/c1-21-6-5-17(12-2-7-22(19,20)10-12)9-11(8-15)13(18)16-4-3-14/h9,12H,2-7,10H2,1H3,(H,16,18)/b11-9-.
What are the key properties of (Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide?
(Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide has a molecular weight of 349.84 g/mol, XLogP of -0.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide is sourced from PubChem (CID 108854562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).