(1-amino-1-oxopropan-2-yl) (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

C16H15NO3S — CID 47009511

IUPAC(1-amino-1-oxopropan-2-yl) (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(-c2ccccc2)s1)C(N)=O
InChIInChI=1S/C16H15NO3S/c1-11(16(17)19)20-15(18)10-8-13-7-9-14(21-13)12-5-3-2-4-6-12/h2-11H,1H3,(H2,17,19)/b10-8+
InChIKeyHVBYGCUGXCKYPV-CSKARUKUSA-N
MW301.37 g/mol
LogP2.85
Rot. Bonds5

About (1-amino-1-oxopropan-2-yl) (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

(1-amino-1-oxopropan-2-yl) (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (PubChem CID 47009511) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
PubChem CID47009511
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name(1-amino-1-oxopropan-2-yl) (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccc(-c2ccccc2)s1)C(N)=O
InChIInChI=1S/C16H15NO3S/c1-11(16(17)19)20-15(18)10-8-13-7-9-14(21-13)12-5-3-2-4-6-12/h2-11H,1H3,(H2,17,19)/b10-8+
InChIKeyHVBYGCUGXCKYPV-CSKARUKUSA-N
XLogP2.85
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-cyanoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8516105
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 9384877
(E)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 47116505
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 9384874
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 9384873
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515818
ethyl (E)-3-[5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate
CID 70958646
(E)-N-(4-acetamidophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7667582
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8650239
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907415
methyl 3-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]oxybenzoate
CID 8895236
[2-(benzylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515428

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (CID 47009511) is (1-amino-1-oxopropan-2-yl) (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is CC(OC(=O)/C=C/c1ccc(-c2ccccc2)s1)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The InChIKey is HVBYGCUGXCKYPV-CSKARUKUSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-11(16(17)19)20-15(18)10-8-13-7-9-14(21-13)12-5-3-2-4-6-12/h2-11H,1H3,(H2,17,19)/b10-8+.
What are the key properties of (1-amino-1-oxopropan-2-yl) (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
(1-amino-1-oxopropan-2-yl) (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate has a molecular weight of 301.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 47009511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).