[2-(2-methylmorpholin-4-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

C20H21NO4S — CID 55479076

IUPAC[2-(2-methylmorpholin-4-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESCC1CN(C(=O)COC(=O)/C=C/c2ccc(-c3ccccc3)s2)CCO1
InChIInChI=1S/C20H21NO4S/c1-15-13-21(11-12-24-15)19(22)14-25-20(23)10-8-17-7-9-18(26-17)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3/b10-8+
InChIKeyBZKKVTFJHIEPRP-CSKARUKUSA-N
MW371.46 g/mol
LogP3.22
Rot. Bonds5

About [2-(2-methylmorpholin-4-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

[2-(2-methylmorpholin-4-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (PubChem CID 55479076) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is [2-(2-methylmorpholin-4-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylmorpholin-4-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
PubChem CID55479076
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name[2-(2-methylmorpholin-4-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESCC1CN(C(=O)COC(=O)/C=C/c2ccc(-c3ccccc3)s2)CCO1
InChIInChI=1S/C20H21NO4S/c1-15-13-21(11-12-24-15)19(22)14-25-20(23)10-8-17-7-9-18(26-17)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3/b10-8+
InChIKeyBZKKVTFJHIEPRP-CSKARUKUSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 9381093
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 46827562
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8650190
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515818
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515949
[2-(benzylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515428
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 5-phenylthiophene-2-carboxylate
CID 29461353
(E)-1-morpholin-4-yl-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
CID 17432981
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515629
[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-methylmorpholin-4-yl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 55999022
ethyl (E)-3-[5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate
CID 70958646

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylmorpholin-4-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-(2-methylmorpholin-4-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (CID 55479076) is [2-(2-methylmorpholin-4-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(2-methylmorpholin-4-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-(2-methylmorpholin-4-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is CC1CN(C(=O)COC(=O)/C=C/c2ccc(-c3ccccc3)s2)CCO1.
What is the InChIKey of [2-(2-methylmorpholin-4-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The InChIKey is BZKKVTFJHIEPRP-CSKARUKUSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-15-13-21(11-12-24-15)19(22)14-25-20(23)10-8-17-7-9-18(26-17)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3/b10-8+.
What are the key properties of [2-(2-methylmorpholin-4-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate has a molecular weight of 371.46 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylmorpholin-4-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 55479076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).