[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

C20H15NO5S2 — CID 6515277

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1cccs1)c1cccs1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H15NO5S2/c22-19(21-13-5-6-16-17(9-13)26-12-25-16)11-24-20(23)15(18-4-2-8-28-18)10-14-3-1-7-27-14/h1-10H,11-12H2,(H,21,22)/b15-10+
InChIKeyDRHWPDMOARHUPB-XNTDXEJSSA-N
MW413.48 g/mol
LogP4.26
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 6515277) has the molecular formula C20H15NO5S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
PubChem CID6515277
Molecular FormulaC20H15NO5S2
Molecular Weight413.48 g/mol
Exact Mass413.04
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1cccs1)c1cccs1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H15NO5S2/c22-19(21-13-5-6-16-17(9-13)26-12-25-16)11-24-20(23)15(18-4-2-8-28-18)10-14-3-1-7-27-14/h1-10H,11-12H2,(H,21,22)/b15-10+
InChIKeyDRHWPDMOARHUPB-XNTDXEJSSA-N
XLogP4.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819427
[2-(3,5-dimethylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819727
[2-(3-acetylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2089515
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819381
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 6530820
[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-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819248
N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide
CID 112989143
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2079210
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate
CID 2427679
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523990

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (CID 6515277) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is DRHWPDMOARHUPB-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H15NO5S2/c22-19(21-13-5-6-16-17(9-13)26-12-25-16)11-24-20(23)15(18-4-2-8-28-18)10-14-3-1-7-27-14/h1-10H,11-12H2,(H,21,22)/b15-10+.
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 413.48 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 6515277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).