[2-(2,4-difluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

C19H13F2NO3S2 — CID 8819708

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1cccs1)c1cccs1)Nc1ccc(F)cc1F
InChIInChI=1S/C19H13F2NO3S2/c20-12-5-6-16(15(21)9-12)22-18(23)11-25-19(24)14(17-4-2-8-27-17)10-13-3-1-7-26-13/h1-10H,11H2,(H,22,23)/b14-10+
InChIKeyISSXLFOZHIOWPC-GXDHUFHOSA-N
MW405.45 g/mol
LogP4.81
Rot. Bonds6

About [2-(2,4-difluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

[2-(2,4-difluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 8819708) has the molecular formula C19H13F2NO3S2 and a molecular weight of 405.45 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
PubChem CID8819708
Molecular FormulaC19H13F2NO3S2
Molecular Weight405.45 g/mol
Exact Mass405.03
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1cccs1)c1cccs1)Nc1ccc(F)cc1F
InChIInChI=1S/C19H13F2NO3S2/c20-12-5-6-16(15(21)9-12)22-18(23)11-25-19(24)14(17-4-2-8-27-17)10-13-3-1-7-26-13/h1-10H,11H2,(H,22,23)/b14-10+
InChIKeyISSXLFOZHIOWPC-GXDHUFHOSA-N
XLogP4.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819309
[2-(2,4-dimethylanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
CID 5036389
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2094304
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2390969
[2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819727
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 5134916
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819248
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate
CID 55484499
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
CID 3407796
[2-(3-acetylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2089515
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819298
[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
CID 3505417

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (CID 8819708) is [2-(2,4-difluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is ISSXLFOZHIOWPC-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H13F2NO3S2/c20-12-5-6-16(15(21)9-12)22-18(23)11-25-19(24)14(17-4-2-8-27-17)10-13-3-1-7-26-13/h1-10H,11H2,(H,22,23)/b14-10+.
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 405.45 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8819708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).