(E)-3-(3-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide

C14H16FNO3S — CID 18290311

IUPAC(E)-3-(3-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCC1(NC(=O)/C=C/c2cccc(F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C14H16FNO3S/c1-14(7-8-20(18,19)10-14)16-13(17)6-5-11-3-2-4-12(15)9-11/h2-6,9H,7-8,10H2,1H3,(H,16,17)/b6-5+
InChIKeyLPGYXRNITQQBGR-AATRIKPKSA-N
MW297.35 g/mol
LogP1.53
Rot. Bonds3

About (E)-3-(3-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide

(E)-3-(3-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 18290311) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID18290311
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name(E)-3-(3-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCC1(NC(=O)/C=C/c2cccc(F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C14H16FNO3S/c1-14(7-8-20(18,19)10-14)16-13(17)6-5-11-3-2-4-12(15)9-11/h2-6,9H,7-8,10H2,1H3,(H,16,17)/b6-5+
InChIKeyLPGYXRNITQQBGR-AATRIKPKSA-N
XLogP1.53
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide (CID 18290311) is (E)-3-(3-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide is CC1(NC(=O)/C=C/c2cccc(F)c2)CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is LPGYXRNITQQBGR-AATRIKPKSA-N. The full InChI is InChI=1S/C14H16FNO3S/c1-14(7-8-20(18,19)10-14)16-13(17)6-5-11-3-2-4-12(15)9-11/h2-6,9H,7-8,10H2,1H3,(H,16,17)/b6-5+.
What are the key properties of (E)-3-(3-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide?
(E)-3-(3-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 297.35 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 18290311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).