methyl 2-methyl-3-[methyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate

C14H19NO3S — CID 55008505

IUPACmethyl 2-methyl-3-[methyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)C(C)CN(C)C(=O)/C=C/c1ccc(C)s1
InChIInChI=1S/C14H19NO3S/c1-10(14(17)18-4)9-15(3)13(16)8-7-12-6-5-11(2)19-12/h5-8,10H,9H2,1-4H3/b8-7+
InChIKeyGWOHFISWSFNZOR-BQYQJAHWSA-N
MW281.38 g/mol
LogP2.34
Rot. Bonds5

About methyl 2-methyl-3-[methyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate

methyl 2-methyl-3-[methyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate (PubChem CID 55008505) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 2-methyl-3-[methyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[methyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate
PubChem CID55008505
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namemethyl 2-methyl-3-[methyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)C(C)CN(C)C(=O)/C=C/c1ccc(C)s1
InChIInChI=1S/C14H19NO3S/c1-10(14(17)18-4)9-15(3)13(16)8-7-12-6-5-11(2)19-12/h5-8,10H,9H2,1-4H3/b8-7+
InChIKeyGWOHFISWSFNZOR-BQYQJAHWSA-N
XLogP2.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.34
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

methyl 3-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate
CID 76912329
methyl 3-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate
CID 76912312
methyl 2-methyl-3-[methyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoate
CID 55008293
methyl 2-methyl-3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate
CID 55008032
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 79384496
2-[butan-2-yl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 60828573
(E)-N-(3-hydroxypropyl)-3-(5-methylthiophen-2-yl)-N-propan-2-ylprop-2-enamide
CID 54916473
(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9429104
ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237
(E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 107483217
methyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-methylamino]acetate
CID 43407643
2-[(2-amino-2-oxoethyl)-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 107434130

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[methyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-3-[methyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate (CID 55008505) is methyl 2-methyl-3-[methyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[methyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-3-[methyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate is COC(=O)C(C)CN(C)C(=O)/C=C/c1ccc(C)s1.
What is the InChIKey of methyl 2-methyl-3-[methyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate?
The InChIKey is GWOHFISWSFNZOR-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10(14(17)18-4)9-15(3)13(16)8-7-12-6-5-11(2)19-12/h5-8,10H,9H2,1-4H3/b8-7+.
What are the key properties of methyl 2-methyl-3-[methyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate?
methyl 2-methyl-3-[methyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate has a molecular weight of 281.38 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[methyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 55008505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).