(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide

C17H20ClN3O4S — CID 108825948

IUPAC(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
SMILESCCN(/C=C(/C#N)C(=O)Nc1ccc(OC)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H20ClN3O4S/c1-3-21(14-6-7-26(23,24)11-14)10-12(9-19)17(22)20-13-4-5-16(25-2)15(18)8-13/h4-5,8,10,14H,3,6-7,11H2,1-2H3,(H,20,22)/b12-10-
InChIKeyCVQYDHRIPNEGGJ-BENRWUELSA-N
MW397.88 g/mol
LogP2.20
Rot. Bonds6

About (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide

(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide (PubChem CID 108825948) has the molecular formula C17H20ClN3O4S and a molecular weight of 397.88 g/mol. Its IUPAC name is (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
PubChem CID108825948
Molecular FormulaC17H20ClN3O4S
Molecular Weight397.88 g/mol
Exact Mass397.09
IUPAC Name(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
SMILESCCN(/C=C(/C#N)C(=O)Nc1ccc(OC)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H20ClN3O4S/c1-3-21(14-6-7-26(23,24)11-14)10-12(9-19)17(22)20-13-4-5-16(25-2)15(18)8-13/h4-5,8,10,14H,3,6-7,11H2,1-2H3,(H,20,22)/b12-10-
InChIKeyCVQYDHRIPNEGGJ-BENRWUELSA-N
XLogP2.20
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 52.20
H-Bond Donors ≤ 51
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'}

Analyze (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide with MolForge

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Related Compounds

(Z)-N-(4-aminophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
CID 108818118
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-fluorophenyl)prop-2-enamide
CID 108851954
(Z)-3-[bis(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825995
(Z)-N-(3-acetylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide
CID 108856800
4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819240
(Z)-3-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108826003
3-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819613
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide
CID 108825926
(Z)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825750
(Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
CID 108831526
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833009
N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9046130

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide (CID 108825948) is (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide is CCN(/C=C(/C#N)C(=O)Nc1ccc(OC)c(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide?
The InChIKey is CVQYDHRIPNEGGJ-BENRWUELSA-N. The full InChI is InChI=1S/C17H20ClN3O4S/c1-3-21(14-6-7-26(23,24)11-14)10-12(9-19)17(22)20-13-4-5-16(25-2)15(18)8-13/h4-5,8,10,14H,3,6-7,11H2,1-2H3,(H,20,22)/b12-10-.
What are the key properties of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide?
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide has a molecular weight of 397.88 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide is sourced from PubChem (CID 108825948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).