[2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

C21H19NO3S2 — CID 8819727

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)c1
InChIInChI=1S/C21H19NO3S2/c1-14-9-15(2)11-16(10-14)22-20(23)13-25-21(24)18(19-6-4-8-27-19)12-17-5-3-7-26-17/h3-12H,13H2,1-2H3,(H,22,23)/b18-12+
InChIKeyYDSLJKIQHUYOGJ-LDADJPATSA-N
MW397.52 g/mol
LogP5.15
Rot. Bonds6

About [2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

[2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 8819727) has the molecular formula C21H19NO3S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
PubChem CID8819727
Molecular FormulaC21H19NO3S2
Molecular Weight397.52 g/mol
Exact Mass397.08
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)c1
InChIInChI=1S/C21H19NO3S2/c1-14-9-15(2)11-16(10-14)22-20(23)13-25-21(24)18(19-6-4-8-27-19)12-17-5-3-7-26-17/h3-12H,13H2,1-2H3,(H,22,23)/b18-12+
InChIKeyYDSLJKIQHUYOGJ-LDADJPATSA-N
XLogP5.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.15
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-(3-acetylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2089515
[2-(2,4-dimethylanilino)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
CID 5036389
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819309
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 6515277
[2-(methylcarbamoylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8018132
[2-(2,4-difluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819708
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2094304
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 6530820
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819248
[2-(4-cyanoanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660757
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8938650
[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-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (CID 8819727) is [2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is Cc1cc(C)cc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is YDSLJKIQHUYOGJ-LDADJPATSA-N. The full InChI is InChI=1S/C21H19NO3S2/c1-14-9-15(2)11-16(10-14)22-20(23)13-25-21(24)18(19-6-4-8-27-19)12-17-5-3-7-26-17/h3-12H,13H2,1-2H3,(H,22,23)/b18-12+.
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
[2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 397.52 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8819727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).