[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate

C19H21NO3S — CID 8568189

IUPAC[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESCc1cc(C)c(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccsc2)c(C)c1
InChIInChI=1S/C19H21NO3S/c1-12-9-13(2)18(14(3)10-12)20-19(22)15(4)23-17(21)6-5-16-7-8-24-11-16/h5-11,15H,1-4H3,(H,20,22)/b6-5+/t15-/m1/s1
InChIKeyISDOXNJFHBOJNW-LLYBFZRZSA-N
MW343.45 g/mol
LogP4.26
Rot. Bonds5

About [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 8568189) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
PubChem CID8568189
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESCc1cc(C)c(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccsc2)c(C)c1
InChIInChI=1S/C19H21NO3S/c1-12-9-13(2)18(14(3)10-12)20-19(22)15(4)23-17(21)6-5-16-7-8-24-11-16/h5-11,15H,1-4H3,(H,20,22)/b6-5+/t15-/m1/s1
InChIKeyISDOXNJFHBOJNW-LLYBFZRZSA-N
XLogP4.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.26
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

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486502
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953261
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690193
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 55373299
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567864
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8975806
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2506506
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740476
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 46622003
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568133
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550148
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8976027

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate (CID 8568189) is [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate is Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccsc2)c(C)c1.
What is the InChIKey of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
The InChIKey is ISDOXNJFHBOJNW-LLYBFZRZSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-12-9-13(2)18(14(3)10-12)20-19(22)15(4)23-17(21)6-5-16-7-8-24-11-16/h5-11,15H,1-4H3,(H,20,22)/b6-5+/t15-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 343.45 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 8568189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).