(E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

C16H17BrFNO3S — CID 55464928

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)ccc1F)N(C1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H17BrFNO3S/c17-12-2-5-15(18)11(9-12)1-6-16(20)19(13-3-4-13)14-7-8-23(21,22)10-14/h1-2,5-6,9,13-14H,3-4,7-8,10H2/b6-1+
InChIKeyLMUIEQPKVMRIJZ-LZCJLJQNSA-N
MW402.29 g/mol
LogP2.78
Rot. Bonds4

About (E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 55464928) has the molecular formula C16H17BrFNO3S and a molecular weight of 402.29 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID55464928
Molecular FormulaC16H17BrFNO3S
Molecular Weight402.29 g/mol
Exact Mass401.01
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)ccc1F)N(C1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H17BrFNO3S/c17-12-2-5-15(18)11(9-12)1-6-16(20)19(13-3-4-13)14-7-8-23(21,22)10-14/h1-2,5-6,9,13-14H,3-4,7-8,10H2/b6-1+
InChIKeyLMUIEQPKVMRIJZ-LZCJLJQNSA-N
XLogP2.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N'-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083269
(E)-3-(5-bromo-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 51238328
N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8868499
(E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide
CID 42929616
(E)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 42940164
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
CID 60605416
3-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl-ethylamino]butanoic acid
CID 76950062
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3-fluorobenzamide
CID 25471531
3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259724
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-ethylphenyl)methyl]-N-methylprop-2-enamide
CID 18292787
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide
CID 6594755
(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 41027822

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (CID 55464928) is (E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is O=C(/C=C/c1cc(Br)ccc1F)N(C1CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is LMUIEQPKVMRIJZ-LZCJLJQNSA-N. The full InChI is InChI=1S/C16H17BrFNO3S/c17-12-2-5-15(18)11(9-12)1-6-16(20)19(13-3-4-13)14-7-8-23(21,22)10-14/h1-2,5-6,9,13-14H,3-4,7-8,10H2/b6-1+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 402.29 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 55464928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).