[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate

C16H14BrNO3S — CID 7712538

IUPAC[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc(Br)s1)C(=O)Nc1ccccc1
InChIInChI=1S/C16H14BrNO3S/c1-11(16(20)18-12-5-3-2-4-6-12)21-15(19)10-8-13-7-9-14(17)22-13/h2-11H,1H3,(H,18,20)/b10-8+/t11-/m1/s1
InChIKeyMFFHSQJZUCWGAF-RJCSOLBVSA-N
MW380.26 g/mol
LogP4.09
Rot. Bonds5

About [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate

[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate (PubChem CID 7712538) has the molecular formula C16H14BrNO3S and a molecular weight of 380.26 g/mol. Its IUPAC name is [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
PubChem CID7712538
Molecular FormulaC16H14BrNO3S
Molecular Weight380.26 g/mol
Exact Mass378.99
IUPAC Name[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc(Br)s1)C(=O)Nc1ccccc1
InChIInChI=1S/C16H14BrNO3S/c1-11(16(20)18-12-5-3-2-4-6-12)21-15(19)10-8-13-7-9-14(17)22-13/h2-11H,1H3,(H,18,20)/b10-8+/t11-/m1/s1
InChIKeyMFFHSQJZUCWGAF-RJCSOLBVSA-N
XLogP4.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 54.09
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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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate (CID 7712538) is [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccc(Br)s1)C(=O)Nc1ccccc1.
What is the InChIKey of [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The InChIKey is MFFHSQJZUCWGAF-RJCSOLBVSA-N. The full InChI is InChI=1S/C16H14BrNO3S/c1-11(16(20)18-12-5-3-2-4-6-12)21-15(19)10-8-13-7-9-14(17)22-13/h2-11H,1H3,(H,18,20)/b10-8+/t11-/m1/s1.
What are the key properties of [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate has a molecular weight of 380.26 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 7712538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).