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

C22H19NO3S — CID 8515428

IUPAC[2-(benzylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(-c2ccccc2)s1)NCc1ccccc1
InChIInChI=1S/C22H19NO3S/c24-21(23-15-17-7-3-1-4-8-17)16-26-22(25)14-12-19-11-13-20(27-19)18-9-5-2-6-10-18/h1-14H,15-16H2,(H,23,24)/b14-12+
InChIKeyYCECDCCKLSDZNV-WYMLVPIESA-N
MW377.47 g/mol
LogP4.29
Rot. Bonds7

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

[2-(benzylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (PubChem CID 8515428) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
PubChem CID8515428
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name[2-(benzylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(-c2ccccc2)s1)NCc1ccccc1
InChIInChI=1S/C22H19NO3S/c24-21(23-15-17-7-3-1-4-8-17)16-26-22(25)14-12-19-11-13-20(27-19)18-9-5-2-6-10-18/h1-14H,15-16H2,(H,23,24)/b14-12+
InChIKeyYCECDCCKLSDZNV-WYMLVPIESA-N
XLogP4.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.29
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-(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-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8650239
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515629
[2-(2-nitroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515749
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 27800204
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8516293
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 9381093
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 55479076
(E)-N-[(3-acetamidophenyl)methyl]-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 39573477
ethyl (E)-3-[5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate
CID 70958646
(1-amino-1-oxopropan-2-yl) (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 47009511

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (CID 8515428) is [2-(benzylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(-c2ccccc2)s1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The InChIKey is YCECDCCKLSDZNV-WYMLVPIESA-N. The full InChI is InChI=1S/C22H19NO3S/c24-21(23-15-17-7-3-1-4-8-17)16-26-22(25)14-12-19-11-13-20(27-19)18-9-5-2-6-10-18/h1-14H,15-16H2,(H,23,24)/b14-12+.
What are the key properties of [2-(benzylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
[2-(benzylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate has a molecular weight of 377.47 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 8515428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).