[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate

C14H17NO3S — CID 8954171

IUPAC[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
SMILESC=CCNC(=O)[C@H](C)OC(=O)/C=C/c1sccc1C
InChIInChI=1S/C14H17NO3S/c1-4-8-15-14(17)11(3)18-13(16)6-5-12-10(2)7-9-19-12/h4-7,9,11H,1,8H2,2-3H3,(H,15,17)/b6-5+/t11-/m0/s1
InChIKeyUNCURGGJSBAHGJ-QRGHLMKCSA-N
MW279.36 g/mol
LogP2.30
Rot. Bonds6

About [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate (PubChem CID 8954171) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
PubChem CID8954171
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
SMILESC=CCNC(=O)[C@H](C)OC(=O)/C=C/c1sccc1C
InChIInChI=1S/C14H17NO3S/c1-4-8-15-14(17)11(3)18-13(16)6-5-12-10(2)7-9-19-12/h4-7,9,11H,1,8H2,2-3H3,(H,15,17)/b6-5+/t11-/m0/s1
InChIKeyUNCURGGJSBAHGJ-QRGHLMKCSA-N
XLogP2.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-methylthiophen-2-yl)prop-2-enoate
CID 8954191
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
CID 8954313
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 8953984
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8955162
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate
CID 8948430
(E)-N-ethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60636518
N-[(2R)-1-hydroxypropan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 79027874
(E)-N-(2-hydroxy-4-methylpentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 103771088
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 8951314
2-methoxy-N-prop-2-enylpropanamide
CID 100983783
N-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 77112820
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide
CID 2132194

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate (CID 8954171) is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate is C=CCNC(=O)[C@H](C)OC(=O)/C=C/c1sccc1C.
What is the InChIKey of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate?
The InChIKey is UNCURGGJSBAHGJ-QRGHLMKCSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-4-8-15-14(17)11(3)18-13(16)6-5-12-10(2)7-9-19-12/h4-7,9,11H,1,8H2,2-3H3,(H,15,17)/b6-5+/t11-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate?
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate has a molecular weight of 279.36 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 8954171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).