[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

C19H21NO3S — CID 8515818

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESCC(C)CNC(=O)COC(=O)/C=C/c1ccc(-c2ccccc2)s1
InChIInChI=1S/C19H21NO3S/c1-14(2)12-20-18(21)13-23-19(22)11-9-16-8-10-17(24-16)15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,20,21)/b11-9+
InChIKeyQZZBDEVHYULBGS-PKNBQFBNSA-N
MW343.45 g/mol
LogP3.74
Rot. Bonds7

About [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (PubChem CID 8515818) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
PubChem CID8515818
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESCC(C)CNC(=O)COC(=O)/C=C/c1ccc(-c2ccccc2)s1
InChIInChI=1S/C19H21NO3S/c1-14(2)12-20-18(21)13-23-19(22)11-9-16-8-10-17(24-16)15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,20,21)/b11-9+
InChIKeyQZZBDEVHYULBGS-PKNBQFBNSA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(benzylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515428
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8650239
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515949
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515629
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 27800204
(1-amino-1-oxopropan-2-yl) (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 47009511
[2-(2-nitroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515749
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187398
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8516293
[2-(2-methylpropylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 71953961
[(1R)-1-cyanoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8516105
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509041

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (CID 8515818) is [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is CC(C)CNC(=O)COC(=O)/C=C/c1ccc(-c2ccccc2)s1.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The InChIKey is QZZBDEVHYULBGS-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-14(2)12-20-18(21)13-23-19(22)11-9-16-8-10-17(24-16)15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,20,21)/b11-9+.
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate has a molecular weight of 343.45 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 8515818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).