(E)-3-(2,5-dimethoxyphenyl)-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide

C19H26N2O6S — CID 9094557

IUPAC(E)-3-(2,5-dimethoxyphenyl)-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide
SMILESCCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)/C=C/c1cc(OC)ccc1OC
InChIInChI=1S/C19H26N2O6S/c1-4-21(12-18(22)20-15-9-10-28(24,25)13-15)19(23)8-5-14-11-16(26-2)6-7-17(14)27-3/h5-8,11,15H,4,9-10,12-13H2,1-3H3,(H,20,22)/b8-5+/t15-/m1/s1
InChIKeyZCBNLRPAHXGOMO-SBJJXXPASA-N
MW410.49 g/mol
LogP0.87
Rot. Bonds8

About (E)-3-(2,5-dimethoxyphenyl)-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide

(E)-3-(2,5-dimethoxyphenyl)-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide (PubChem CID 9094557) has the molecular formula C19H26N2O6S and a molecular weight of 410.49 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide
PubChem CID9094557
Molecular FormulaC19H26N2O6S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide
SMILESCCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)/C=C/c1cc(OC)ccc1OC
InChIInChI=1S/C19H26N2O6S/c1-4-21(12-18(22)20-15-9-10-28(24,25)13-15)19(23)8-5-14-11-16(26-2)6-7-17(14)27-3/h5-8,11,15H,4,9-10,12-13H2,1-3H3,(H,20,22)/b8-5+/t15-/m1/s1
InChIKeyZCBNLRPAHXGOMO-SBJJXXPASA-N
XLogP0.87
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylamino]-3-oxoprop-1-enyl]benzoate
CID 9094543
(E)-N-[2-(diethylamino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 31369474
2-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113165584
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2549104
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 27097814
N-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 18144581
2-(N-benzyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18144578
2-(N-acetyl-2-methoxy-5-methylanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113174068
(E)-N-(1,1-dioxothiolan-3-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 17466276
4-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylbenzamide
CID 42909124
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 7090744

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide (CID 9094557) is (E)-3-(2,5-dimethoxyphenyl)-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide is CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)/C=C/c1cc(OC)ccc1OC.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide?
The InChIKey is ZCBNLRPAHXGOMO-SBJJXXPASA-N. The full InChI is InChI=1S/C19H26N2O6S/c1-4-21(12-18(22)20-15-9-10-28(24,25)13-15)19(23)8-5-14-11-16(26-2)6-7-17(14)27-3/h5-8,11,15H,4,9-10,12-13H2,1-3H3,(H,20,22)/b8-5+/t15-/m1/s1.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide?
(E)-3-(2,5-dimethoxyphenyl)-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide has a molecular weight of 410.49 g/mol, XLogP of 0.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide is sourced from PubChem (CID 9094557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).