(E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)prop-2-enamide

C18H25N3O5S — CID 78837588

IUPAC(E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)prop-2-enamide
SMILESCN(C)CCCN(C(=O)/C=C/c1ccccc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N3O5S/c1-19(2)11-5-12-20(16-10-13-27(25,26)14-16)18(22)9-8-15-6-3-4-7-17(15)21(23)24/h3-4,6-9,16H,5,10-14H2,1-2H3/b9-8+
InChIKeyYMWARBLYWWMZCU-CMDGGOBGSA-N
MW395.48 g/mol
LogP1.58
Rot. Bonds8

About (E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)prop-2-enamide

(E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 78837588) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is (E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)prop-2-enamide
PubChem CID78837588
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name(E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)prop-2-enamide
SMILESCN(C)CCCN(C(=O)/C=C/c1ccccc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N3O5S/c1-19(2)11-5-12-20(16-10-13-27(25,26)14-16)18(22)9-8-15-6-3-4-7-17(15)21(23)24/h3-4,6-9,16H,5,10-14H2,1-2H3/b9-8+
InChIKeyYMWARBLYWWMZCU-CMDGGOBGSA-N
XLogP1.58
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 78837590
(E)-N-cyclobutyl-N-(2-hydroxyethyl)-3-(2-nitrophenyl)prop-2-enamide
CID 102684933
(E)-3-(3-cyanophenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 78869654
(E)-3-(3-chloro-4-methylphenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 78837656
(E)-N-cyclohexyl-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 18102009
N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide
CID 78789212
2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 78824875
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)prop-2-enamide
CID 102603881
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide
CID 7259784
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 6591172
(E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 51327302
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(2-nitrophenoxy)propanamide
CID 26007696

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)prop-2-enamide (CID 78837588) is (E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)prop-2-enamide is CN(C)CCCN(C(=O)/C=C/c1ccccc1[N+](=O)[O-])C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is YMWARBLYWWMZCU-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-19(2)11-5-12-20(16-10-13-27(25,26)14-16)18(22)9-8-15-6-3-4-7-17(15)21(23)24/h3-4,6-9,16H,5,10-14H2,1-2H3/b9-8+.
What are the key properties of (E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 395.48 g/mol, XLogP of 1.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 78837588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).