[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

C19H19NO5S — CID 8944338

IUPAC[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCCO2)C(=O)NCc1cccs1
InChIInChI=1S/C19H19NO5S/c1-13(19(22)20-12-15-3-2-10-26-15)25-18(21)7-5-14-4-6-16-17(11-14)24-9-8-23-16/h2-7,10-11,13H,8-9,12H2,1H3,(H,20,22)/b7-5+/t13-/m1/s1
InChIKeyVSGGICNUDLFVJC-VUDGCMKMSA-N
MW373.43 g/mol
LogP2.78
Rot. Bonds6

About [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (PubChem CID 8944338) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
PubChem CID8944338
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCCO2)C(=O)NCc1cccs1
InChIInChI=1S/C19H19NO5S/c1-13(19(22)20-12-15-3-2-10-26-15)25-18(21)7-5-14-4-6-16-17(11-14)24-9-8-23-16/h2-7,10-11,13H,8-9,12H2,1H3,(H,20,22)/b7-5+/t13-/m1/s1
InChIKeyVSGGICNUDLFVJC-VUDGCMKMSA-N
XLogP2.78
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8956023
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8944459
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623371
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623211
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 46622916
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780656
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623320
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623322
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8944300
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7621701
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623507

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The IUPAC name of [(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) is [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCCO2)C(=O)NCc1cccs1.
What is the InChIKey of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The InChIKey is VSGGICNUDLFVJC-VUDGCMKMSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-13(19(22)20-12-15-3-2-10-26-15)25-18(21)7-5-14-4-6-16-17(11-14)24-9-8-23-16/h2-7,10-11,13H,8-9,12H2,1H3,(H,20,22)/b7-5+/t13-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate has a molecular weight of 373.43 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is sourced from PubChem (CID 8944338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).