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

C17H17NO3S — CID 7550102

IUPAC[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccsc1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C17H17NO3S/c1-13(17(20)18(2)15-6-4-3-5-7-15)21-16(19)9-8-14-10-11-22-12-14/h3-13H,1-2H3/b9-8+/t13-/m0/s1
InChIKeyGCNRQOGBCMBYSQ-XEHSLEBBSA-N
MW315.39 g/mol
LogP3.36
Rot. Bonds5

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

[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 7550102) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
PubChem CID7550102
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccsc1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C17H17NO3S/c1-13(17(20)18(2)15-6-4-3-5-7-15)21-16(19)9-8-14-10-11-22-12-14/h3-13H,1-2H3/b9-8+/t13-/m0/s1
InChIKeyGCNRQOGBCMBYSQ-XEHSLEBBSA-N
XLogP3.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516318
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527402
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7874007
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4881766
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568838
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550215
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550148
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550145
methyl (Z)-3-thiophen-3-ylprop-2-enoate
CID 35026955
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8976115
(Z)-N-[2-(dimethylamino)ethyl]-N-phenyl-3-thiophen-3-ylprop-2-enamide
CID 97435428
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8699528

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate (CID 7550102) is [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate is C[C@H](OC(=O)/C=C/c1ccsc1)C(=O)N(C)c1ccccc1.
What is the InChIKey of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
The InChIKey is GCNRQOGBCMBYSQ-XEHSLEBBSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-13(17(20)18(2)15-6-4-3-5-7-15)21-16(19)9-8-14-10-11-22-12-14/h3-13H,1-2H3/b9-8+/t13-/m0/s1.
What are the key properties of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 315.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 7550102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).