(E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide

C18H18FNO3S2 — CID 46558649

IUPAC(E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(-c2ccc(F)cc2)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H18FNO3S2/c1-20(15-10-11-25(22,23)12-15)18(21)9-7-16-6-8-17(24-16)13-2-4-14(19)5-3-13/h2-9,15H,10-12H2,1H3/b9-7+
InChIKeyWFACLUCVBRQOPT-VQHVLOKHSA-N
MW379.48 g/mol
LogP3.21
Rot. Bonds4

About (E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide

(E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide (PubChem CID 46558649) has the molecular formula C18H18FNO3S2 and a molecular weight of 379.48 g/mol. Its IUPAC name is (E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide
PubChem CID46558649
Molecular FormulaC18H18FNO3S2
Molecular Weight379.48 g/mol
Exact Mass379.07
IUPAC Name(E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(-c2ccc(F)cc2)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H18FNO3S2/c1-20(15-10-11-25(22,23)12-15)18(21)9-7-16-6-8-17(24-16)13-2-4-14(19)5-3-13/h2-9,15H,10-12H2,1H3/b9-7+
InChIKeyWFACLUCVBRQOPT-VQHVLOKHSA-N
XLogP3.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.21
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)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-prop-2-enylprop-2-enamide
CID 60560844
(E)-N-cyclopropyl-N-ethyl-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 75362394
(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylprop-2-enamide
CID 51238375
N-butyl-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 76859178
(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 46426344
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide
CID 6594755
(E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 51327302
methyl (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate
CID 113220269
(3S)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1,1-dioxo-N-propylthiolan-3-amine
CID 97332133
(E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 42945686
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 55394563
N-(1,1-dioxothiolan-3-yl)-3-(4-fluoroanilino)-N-methylpropanamide
CID 109026637

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide?
The IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide (CID 46558649) is (E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide is CN(C(=O)/C=C/c1ccc(-c2ccc(F)cc2)s1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide?
The InChIKey is WFACLUCVBRQOPT-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H18FNO3S2/c1-20(15-10-11-25(22,23)12-15)18(21)9-7-16-6-8-17(24-16)13-2-4-14(19)5-3-13/h2-9,15H,10-12H2,1H3/b9-7+.
What are the key properties of (E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide?
(E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide has a molecular weight of 379.48 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 46558649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).