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

C20H20FNO3S2 — CID 60560844

IUPAC(E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-prop-2-enylprop-2-enamide
SMILESC=CCN(C(=O)/C=C/c1ccc(-c2ccc(F)cc2)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H20FNO3S2/c1-2-12-22(17-11-13-27(24,25)14-17)20(23)10-8-18-7-9-19(26-18)15-3-5-16(21)6-4-15/h2-10,17H,1,11-14H2/b10-8+
InChIKeyFKWBEHNXRMTOHK-CSKARUKUSA-N
MW405.52 g/mol
LogP3.77
Rot. Bonds6

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

(E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-prop-2-enylprop-2-enamide (PubChem CID 60560844) has the molecular formula C20H20FNO3S2 and a molecular weight of 405.52 g/mol. Its IUPAC name is (E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-prop-2-enylprop-2-enamide
PubChem CID60560844
Molecular FormulaC20H20FNO3S2
Molecular Weight405.52 g/mol
Exact Mass405.09
IUPAC Name(E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-prop-2-enylprop-2-enamide
SMILESC=CCN(C(=O)/C=C/c1ccc(-c2ccc(F)cc2)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H20FNO3S2/c1-2-12-22(17-11-13-27(24,25)14-17)20(23)10-8-18-7-9-19(26-18)15-3-5-16(21)6-4-15/h2-10,17H,1,11-14H2/b10-8+
InChIKeyFKWBEHNXRMTOHK-CSKARUKUSA-N
XLogP3.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-methylprop-2-enamide
CID 46558649
(E)-N-cyclopropyl-N-ethyl-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 75362394
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-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 60560788
3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 74514886
(E)-3-(5-bromothiophen-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 51144975
(E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 6224010
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 55394563
(E)-N-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 60560664
N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-methyl-N-prop-2-enylpyrazole-4-carboxamide
CID 60560535
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 46625982
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzamide
CID 7476902

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-prop-2-enylprop-2-enamide (CID 60560844) is (E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-prop-2-enylprop-2-enamide is C=CCN(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-prop-2-enylprop-2-enamide?
The InChIKey is FKWBEHNXRMTOHK-CSKARUKUSA-N. The full InChI is InChI=1S/C20H20FNO3S2/c1-2-12-22(17-11-13-27(24,25)14-17)20(23)10-8-18-7-9-19(26-18)15-3-5-16(21)6-4-15/h2-10,17H,1,11-14H2/b10-8+.
What are the key properties of (E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-prop-2-enylprop-2-enamide?
(E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-prop-2-enylprop-2-enamide has a molecular weight of 405.52 g/mol, XLogP of 3.77, 6 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-prop-2-enylprop-2-enamide is sourced from PubChem (CID 60560844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).