[1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

C21H15ClN2O3S — CID 43032019

IUPAC[1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1sc2ccccc2c1Cl)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C21H15ClN2O3S/c1-13(21(26)24-16-8-4-2-6-14(16)12-23)27-19(25)11-10-18-20(22)15-7-3-5-9-17(15)28-18/h2-11,13H,1H3,(H,24,26)/b11-10+
InChIKeyJYORHZXVTGULQH-ZHACJKMWSA-N
MW410.88 g/mol
LogP5.01
Rot. Bonds5

About [1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

[1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (PubChem CID 43032019) has the molecular formula C21H15ClN2O3S and a molecular weight of 410.88 g/mol. Its IUPAC name is [1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
PubChem CID43032019
Molecular FormulaC21H15ClN2O3S
Molecular Weight410.88 g/mol
Exact Mass410.05
IUPAC Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1sc2ccccc2c1Cl)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C21H15ClN2O3S/c1-13(21(26)24-16-8-4-2-6-14(16)12-23)27-19(25)11-10-18-20(22)15-7-3-5-9-17(15)28-18/h2-11,13H,1H3,(H,24,26)/b11-10+
InChIKeyJYORHZXVTGULQH-ZHACJKMWSA-N
XLogP5.01
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.01
H-Bond Donors ≤ 51
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-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 55423481
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673374
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721527
4-O-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851695
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663099
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721503
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 8835359
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864771
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 8013529
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chloronaphthalen-1-yl)oxyacetate
CID 8732601

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (CID 43032019) is [1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The canonical SMILES for [1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is CC(OC(=O)/C=C/c1sc2ccccc2c1Cl)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The InChIKey is JYORHZXVTGULQH-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H15ClN2O3S/c1-13(21(26)24-16-8-4-2-6-14(16)12-23)27-19(25)11-10-18-20(22)15-7-3-5-9-17(15)28-18/h2-11,13H,1H3,(H,24,26)/b11-10+.
What are the key properties of [1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
[1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate has a molecular weight of 410.88 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 43032019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).