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

C20H16ClNO3S2 — CID 2079210

IUPAC[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1cccs1)c1cccs1)NCc1ccccc1Cl
InChIInChI=1S/C20H16ClNO3S2/c21-17-7-2-1-5-14(17)12-22-19(23)13-25-20(24)16(18-8-4-10-27-18)11-15-6-3-9-26-15/h1-11H,12-13H2,(H,22,23)/b16-11+
InChIKeyYXTMLYQDOJLYIS-LFIBNONCSA-N
MW417.94 g/mol
LogP4.86
Rot. Bonds7

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

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 2079210) has the molecular formula C20H16ClNO3S2 and a molecular weight of 417.94 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
PubChem CID2079210
Molecular FormulaC20H16ClNO3S2
Molecular Weight417.94 g/mol
Exact Mass417.03
IUPAC Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1cccs1)c1cccs1)NCc1ccccc1Cl
InChIInChI=1S/C20H16ClNO3S2/c21-17-7-2-1-5-14(17)12-22-19(23)13-25-20(24)16(18-8-4-10-27-18)11-15-6-3-9-26-15/h1-11H,12-13H2,(H,22,23)/b16-11+
InChIKeyYXTMLYQDOJLYIS-LFIBNONCSA-N
XLogP4.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.86
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-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2094304
[2-(methylcarbamoylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8018132
(2-oxo-2-piperidin-1-ylethyl) (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2363001
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2390969
[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dithiophen-2-ylprop-2-enoate
CID 3505417
[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-(2,4-difluoroanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819708
N-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51298987
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-chlorobenzoate
CID 2624351
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819309
N-[(2-chlorophenyl)methyl]-2-(thiophene-2-carbonyl)benzamide
CID 9401366

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (CID 2079210) is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)NCc1ccccc1Cl.
What is the InChIKey of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is YXTMLYQDOJLYIS-LFIBNONCSA-N. The full InChI is InChI=1S/C20H16ClNO3S2/c21-17-7-2-1-5-14(17)12-22-19(23)13-25-20(24)16(18-8-4-10-27-18)11-15-6-3-9-26-15/h1-11H,12-13H2,(H,22,23)/b16-11+.
What are the key properties of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 417.94 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2079210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).