[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate

C17H15ClN2O5S — CID 46622916

IUPAC[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1cccs1
InChIInChI=1S/C17H15ClN2O5S/c1-11(17(22)19-10-13-3-2-8-26-13)25-16(21)7-5-12-4-6-14(18)15(9-12)20(23)24/h2-9,11H,10H2,1H3,(H,19,22)/b7-5+
InChIKeyAEEQJMYHBDCQHU-FNORWQNLSA-N
MW394.84 g/mol
LogP3.57
Rot. Bonds7

About [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate

[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate (PubChem CID 46622916) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
PubChem CID46622916
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1cccs1
InChIInChI=1S/C17H15ClN2O5S/c1-11(17(22)19-10-13-3-2-8-26-13)25-16(21)7-5-12-4-6-14(18)15(9-12)20(23)24/h2-9,11H,10H2,1H3,(H,19,22)/b7-5+
InChIKeyAEEQJMYHBDCQHU-FNORWQNLSA-N
XLogP3.57
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8956023
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8944338
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8944327
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 46630226
4-chloro-N-[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide
CID 51154530
2-(2-chloro-4-nitrophenoxy)-N-(thiophen-2-ylmethyl)propanamide
CID 18092049
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
(E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
CID 24636622
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942761
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852576
(E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide
CID 24639576

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate (CID 46622916) is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate is CC(OC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1cccs1.
What is the InChIKey of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The InChIKey is AEEQJMYHBDCQHU-FNORWQNLSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c1-11(17(22)19-10-13-3-2-8-26-13)25-16(21)7-5-12-4-6-14(18)15(9-12)20(23)24/h2-9,11H,10H2,1H3,(H,19,22)/b7-5+.
What are the key properties of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate has a molecular weight of 394.84 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 46622916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).