[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate

C18H16N2O7S — CID 8654503

IUPAC[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESC[C@H](NC(=O)COC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccs1
InChIInChI=1S/C18H16N2O7S/c1-11(16-3-2-6-28-16)19-17(21)9-25-18(22)5-4-12-7-14-15(27-10-26-14)8-13(12)20(23)24/h2-8,11H,9-10H2,1H3,(H,19,21)/b5-4+/t11-/m0/s1
InChIKeyLVHPTTHWJMPQJF-ZWNMCFTASA-N
MW404.40 g/mol
LogP2.82
Rot. Bonds7

About [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate

[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 8654503) has the molecular formula C18H16N2O7S and a molecular weight of 404.40 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID8654503
Molecular FormulaC18H16N2O7S
Molecular Weight404.40 g/mol
Exact Mass404.07
IUPAC Name[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESC[C@H](NC(=O)COC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccs1
InChIInChI=1S/C18H16N2O7S/c1-11(16-3-2-6-28-16)19-17(21)9-25-18(22)5-4-12-7-14-15(27-10-26-14)8-13(12)20(23)24/h2-8,11H,9-10H2,1H3,(H,19,21)/b5-4+/t11-/m0/s1
InChIKeyLVHPTTHWJMPQJF-ZWNMCFTASA-N
XLogP2.82
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849630
[2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716570
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716519
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654136
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881313
[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8653765
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852184
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716534
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760854
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716491
methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate
CID 7716466

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 8654503) is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is C[C@H](NC(=O)COC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccs1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is LVHPTTHWJMPQJF-ZWNMCFTASA-N. The full InChI is InChI=1S/C18H16N2O7S/c1-11(16-3-2-6-28-16)19-17(21)9-25-18(22)5-4-12-7-14-15(27-10-26-14)8-13(12)20(23)24/h2-8,11H,9-10H2,1H3,(H,19,21)/b5-4+/t11-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 404.40 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 8654503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).