[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate

C18H17NO4S — CID 8648280

IUPAC[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)/C=C/c2cccs2)c1
InChIInChI=1S/C18H17NO4S/c1-12(20)14-5-3-6-15(11-14)19-18(22)13(2)23-17(21)9-8-16-7-4-10-24-16/h3-11,13H,1-2H3,(H,19,22)/b9-8+/t13-/m0/s1
InChIKeyDTIDQQCSEYUFPP-XEHSLEBBSA-N
MW343.40 g/mol
LogP3.53
Rot. Bonds6

About [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8648280) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8648280
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)/C=C/c2cccs2)c1
InChIInChI=1S/C18H17NO4S/c1-12(20)14-5-3-6-15(11-14)19-18(22)13(2)23-17(21)9-8-16-7-4-10-24-16/h3-11,13H,1-2H3,(H,19,22)/b9-8+/t13-/m0/s1
InChIKeyDTIDQQCSEYUFPP-XEHSLEBBSA-N
XLogP3.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957045
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8652247
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849445
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957166
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767053
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953087
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957024
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957203
(3-acetylphenyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 8840192
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8650925
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 46788413
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate (CID 8648280) is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate is CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)/C=C/c2cccs2)c1.
What is the InChIKey of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is DTIDQQCSEYUFPP-XEHSLEBBSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-12(20)14-5-3-6-15(11-14)19-18(22)13(2)23-17(21)9-8-16-7-4-10-24-16/h3-11,13H,1-2H3,(H,19,22)/b9-8+/t13-/m0/s1.
What are the key properties of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 343.40 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8648280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).