[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

C18H19ClN2O4S — CID 55423481

IUPAC[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESCC(C)NC(=O)NC(=O)C(C)OC(=O)/C=C/c1sc2ccccc2c1Cl
InChIInChI=1S/C18H19ClN2O4S/c1-10(2)20-18(24)21-17(23)11(3)25-15(22)9-8-14-16(19)12-6-4-5-7-13(12)26-14/h4-11H,1-3H3,(H2,20,21,23,24)/b9-8+
InChIKeyLYEZNHLPKRIBEE-CMDGGOBGSA-N
MW394.88 g/mol
LogP3.73
Rot. Bonds5

About [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (PubChem CID 55423481) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
PubChem CID55423481
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESCC(C)NC(=O)NC(=O)C(C)OC(=O)/C=C/c1sc2ccccc2c1Cl
InChIInChI=1S/C18H19ClN2O4S/c1-10(2)20-18(24)21-17(23)11(3)25-15(22)9-8-14-16(19)12-6-4-5-7-13(12)26-14/h4-11H,1-3H3,(H2,20,21,23,24)/b9-8+
InChIKeyLYEZNHLPKRIBEE-CMDGGOBGSA-N
XLogP3.73
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721513
[1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 43032019
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721527
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721503
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 43032018
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666759
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721555
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303939
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 8835359
(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-hydroxypropyl)prop-2-enamide
CID 78823169
[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721516
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 8957614

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (CID 55423481) is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The canonical SMILES for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is CC(C)NC(=O)NC(=O)C(C)OC(=O)/C=C/c1sc2ccccc2c1Cl.
What is the InChIKey of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The InChIKey is LYEZNHLPKRIBEE-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-10(2)20-18(24)21-17(23)11(3)25-15(22)9-8-14-16(19)12-6-4-5-7-13(12)26-14/h4-11H,1-3H3,(H2,20,21,23,24)/b9-8+.
What are the key properties of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate has a molecular weight of 394.88 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 55423481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).