[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate

C19H21NO4S — CID 8954191

IUPAC[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
SMILESCOc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)/C=C/c1sccc1C
InChIInChI=1S/C19H21NO4S/c1-12-5-6-16(23-4)15(11-12)20-19(22)14(3)24-18(21)8-7-17-13(2)9-10-25-17/h5-11,14H,1-4H3,(H,20,22)/b8-7+/t14-/m0/s1
InChIKeyOSNBLBLRFOBOMB-NPQIQWPPSA-N
MW359.45 g/mol
LogP3.96
Rot. Bonds6

About [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate

[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate (PubChem CID 8954191) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
PubChem CID8954191
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
SMILESCOc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)/C=C/c1sccc1C
InChIInChI=1S/C19H21NO4S/c1-12-5-6-16(23-4)15(11-12)20-19(22)14(3)24-18(21)8-7-17-13(2)9-10-25-17/h5-11,14H,1-4H3,(H,20,22)/b8-7+/t14-/m0/s1
InChIKeyOSNBLBLRFOBOMB-NPQIQWPPSA-N
XLogP3.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.96
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-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 8636802
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 46620405
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 46788413
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
CID 8954171
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
CID 8954313
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 1410120
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 8741142
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957024
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958751
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 40812049
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methylbutanoate
CID 46512010
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-methylphenyl)sulfanylpropanoate
CID 8994935

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate (CID 8954191) is [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate is COc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)/C=C/c1sccc1C.
What is the InChIKey of [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate?
The InChIKey is OSNBLBLRFOBOMB-NPQIQWPPSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-12-5-6-16(23-4)15(11-12)20-19(22)14(3)24-18(21)8-7-17-13(2)9-10-25-17/h5-11,14H,1-4H3,(H,20,22)/b8-7+/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate?
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate has a molecular weight of 359.45 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 8954191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).