ethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate

C15H21NO3S — CID 61022184

IUPACethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)/C=C/c1sccc1C)C(C)C
InChIInChI=1S/C15H21NO3S/c1-5-19-15(18)10-16(11(2)3)14(17)7-6-13-12(4)8-9-20-13/h6-9,11H,5,10H2,1-4H3/b7-6+
InChIKeyNPKLJDIBCHLWNH-VOTSOKGWSA-N
MW295.40 g/mol
LogP2.87
Rot. Bonds6

About ethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate

ethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate (PubChem CID 61022184) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate
PubChem CID61022184
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Nameethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)/C=C/c1sccc1C)C(C)C
InChIInChI=1S/C15H21NO3S/c1-5-19-15(18)10-16(11(2)3)14(17)7-6-13-12(4)8-9-20-13/h6-9,11H,5,10H2,1-4H3/b7-6+
InChIKeyNPKLJDIBCHLWNH-VOTSOKGWSA-N
XLogP2.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.87
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

ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 61022659
ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]-propan-2-ylamino]acetate
CID 61022441
3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid
CID 76950028
(E)-N,N-diethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60635971
ethyl 2-[(3-chlorothiophene-2-carbonyl)-propan-2-ylamino]acetate
CID 80641031
ethyl 2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl-propan-2-ylamino]acetate
CID 126798956
ethyl 2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-propan-2-ylamino]acetate
CID 91641762
N,N-bis(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 61233787
ethyl 2-[propan-2-yl(thiophene-2-carbonyl)amino]acetate
CID 54896878
methyl 2-[3-(4-methylphenyl)prop-2-enoyl-propan-2-ylamino]acetate
CID 76880000
methyl 2-[propan-2-yl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetate
CID 54942077
N-[(2R)-1-hydroxypropan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 79027874

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate (CID 61022184) is ethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate is CCOC(=O)CN(C(=O)/C=C/c1sccc1C)C(C)C.
What is the InChIKey of ethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate?
The InChIKey is NPKLJDIBCHLWNH-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-5-19-15(18)10-16(11(2)3)14(17)7-6-13-12(4)8-9-20-13/h6-9,11H,5,10H2,1-4H3/b7-6+.
What are the key properties of ethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate?
ethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate has a molecular weight of 295.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 61022184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).