(E)-3-(5-bromo-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide

C15H18BrNO4S — CID 51238328

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18BrNO4S/c1-17(13-7-8-22(19,20)10-13)15(18)6-3-11-9-12(16)4-5-14(11)21-2/h3-6,9,13H,7-8,10H2,1-2H3/b6-3+
InChIKeyHKVKTLAFRHJBKO-ZZXKWVIFSA-N
MW388.28 g/mol
LogP2.12
Rot. Bonds4

About (E)-3-(5-bromo-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide (PubChem CID 51238328) has the molecular formula C15H18BrNO4S and a molecular weight of 388.28 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
PubChem CID51238328
Molecular FormulaC15H18BrNO4S
Molecular Weight388.28 g/mol
Exact Mass387.01
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18BrNO4S/c1-17(13-7-8-22(19,20)10-13)15(18)6-3-11-9-12(16)4-5-14(11)21-2/h3-6,9,13H,7-8,10H2,1-2H3/b6-3+
InChIKeyHKVKTLAFRHJBKO-ZZXKWVIFSA-N
XLogP2.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 51327302
(E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 55464928
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide
CID 6594755
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide
CID 7259607
4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-methylamino]butanoic acid
CID 43240370
3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259724
(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 46426344
(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylprop-2-enamide
CID 51238375
N-(1,1-dioxothiolan-3-yl)-2,6-dimethoxy-N-methylbenzamide
CID 110755780
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787935
5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide
CID 65307183
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-sulfanylbenzamide
CID 107023419

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide (CID 51238328) is (E)-3-(5-bromo-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide?
The InChIKey is HKVKTLAFRHJBKO-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H18BrNO4S/c1-17(13-7-8-22(19,20)10-13)15(18)6-3-11-9-12(16)4-5-14(11)21-2/h3-6,9,13H,7-8,10H2,1-2H3/b6-3+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide has a molecular weight of 388.28 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 51238328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).