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

C21H17NO4S2 — CID 2089515

IUPAC[2-(3-acetylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)c1
InChIInChI=1S/C21H17NO4S2/c1-14(23)15-5-2-6-16(11-15)22-20(24)13-26-21(25)18(19-8-4-10-28-19)12-17-7-3-9-27-17/h2-12H,13H2,1H3,(H,22,24)/b18-12+
InChIKeyIVXHATJKSPLIDL-LDADJPATSA-N
MW411.50 g/mol
LogP4.73
Rot. Bonds7

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

[2-(3-acetylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 2089515) has the molecular formula C21H17NO4S2 and a molecular weight of 411.50 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
PubChem CID2089515
Molecular FormulaC21H17NO4S2
Molecular Weight411.50 g/mol
Exact Mass411.06
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)c1
InChIInChI=1S/C21H17NO4S2/c1-14(23)15-5-2-6-16(11-15)22-20(24)13-26-21(25)18(19-8-4-10-28-19)12-17-7-3-9-27-17/h2-12H,13H2,1H3,(H,22,24)/b18-12+
InChIKeyIVXHATJKSPLIDL-LDADJPATSA-N
XLogP4.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819727
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 6515277
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 6530820
[2-(2,4-dimethylanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
CID 5036389
[2-(methylcarbamoylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8018132
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819309
[2-(2,4-difluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819708
N-[(E)-3-(3-acetylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide
CID 5347264
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2094304
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819248
[2-(2-acetylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 30817856
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2390969

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (CID 2089515) is [2-(3-acetylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is CC(=O)c1cccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is IVXHATJKSPLIDL-LDADJPATSA-N. The full InChI is InChI=1S/C21H17NO4S2/c1-14(23)15-5-2-6-16(11-15)22-20(24)13-26-21(25)18(19-8-4-10-28-19)12-17-7-3-9-27-17/h2-12H,13H2,1H3,(H,22,24)/b18-12+.
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
[2-(3-acetylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 411.50 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2089515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).