N-[5-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide

C15H15FN2O4S — CID 166404923

IUPACN-[5-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(NC(=O)CC2C=CS(=O)(=O)C2)ccc1F
InChIInChI=1S/C15H15FN2O4S/c1-2-14(19)18-13-8-11(3-4-12(13)16)17-15(20)7-10-5-6-23(21,22)9-10/h2-6,8,10H,1,7,9H2,(H,17,20)(H,18,19)
InChIKeyUIQXNQBBFSJRAU-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.84
Rot. Bonds5

About N-[5-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide

N-[5-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide (PubChem CID 166404923) has the molecular formula C15H15FN2O4S and a molecular weight of 338.36 g/mol. Its IUPAC name is N-[5-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
PubChem CID166404923
Molecular FormulaC15H15FN2O4S
Molecular Weight338.36 g/mol
Exact Mass338.07
IUPAC NameN-[5-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(NC(=O)CC2C=CS(=O)(=O)C2)ccc1F
InChIInChI=1S/C15H15FN2O4S/c1-2-14(19)18-13-8-11(3-4-12(13)16)17-15(20)7-10-5-6-23(21,22)9-10/h2-6,8,10H,1,7,9H2,(H,17,20)(H,18,19)
InChIKeyUIQXNQBBFSJRAU-UHFFFAOYSA-N
XLogP1.84
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 17410193
N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(methylcarbamoylamino)propanamide
CID 166403610
N-[5-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
CID 166404909
N-[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-2-oxoethyl]-3-hydroxybenzamide
CID 166405352
4-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-N,N-diethylbenzamide
CID 17491820
N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-propan-2-ylpent-4-enamide
CID 166419011
N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 166404959
N-[5-[[2-(2-ethyl-4,6-dimethylpyrimidin-5-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
CID 166407606
5-cyclopropyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-propan-2-ylpyrazole-4-carboxamide
CID 166403649
1-(1,1-dioxothiolan-3-yl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-propan-2-ylpyrazole-4-carboxamide
CID 166404937
1-cyclopentyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]pyrazole-4-carboxamide
CID 166409137
tert-butyl (2R)-2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate
CID 166404912

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[5-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide (CID 166404923) is N-[5-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(NC(=O)CC2C=CS(=O)(=O)C2)ccc1F.
What is the InChIKey of N-[5-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide?
The InChIKey is UIQXNQBBFSJRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O4S/c1-2-14(19)18-13-8-11(3-4-12(13)16)17-15(20)7-10-5-6-23(21,22)9-10/h2-6,8,10H,1,7,9H2,(H,17,20)(H,18,19).
What are the key properties of N-[5-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide?
N-[5-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide has a molecular weight of 338.36 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 166404923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).