S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-ethenylbut-2-enethioate

C13H13ClN2O2S — CID 123589003

IUPACS-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-ethenylbut-2-enethioate
SMILESC=CC(=CC)C(=O)SCC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H13ClN2O2S/c1-3-9(4-2)13(18)19-8-12(17)16-11-6-5-10(14)7-15-11/h3-7H,1,8H2,2H3,(H,15,16,17)
InChIKeySISFSESOFLMFAR-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.07
Rot. Bonds5

About S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-ethenylbut-2-enethioate

S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-ethenylbut-2-enethioate (PubChem CID 123589003) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-ethenylbut-2-enethioate.

Molecular Properties

Compound NameS-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-ethenylbut-2-enethioate
PubChem CID123589003
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC NameS-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-ethenylbut-2-enethioate
SMILESC=CC(=CC)C(=O)SCC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H13ClN2O2S/c1-3-9(4-2)13(18)19-8-12(17)16-11-6-5-10(14)7-15-11/h3-7H,1,8H2,2H3,(H,15,16,17)
InChIKeySISFSESOFLMFAR-UHFFFAOYSA-N
XLogP3.07
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-pyridinyl)prop-2-enamide
CID 43616360
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 9456891
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl hydrogen sulfate
CID 141094479
N-(5-chloro-2-pyridinyl)-2-(2-methylphenyl)sulfanylacetamide
CID 34135048
1-(5-chloro-2-pyridinyl)-3-ethenylurea
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CID 3918454
N-(5-chloro-2-pyridinyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 2121854
N-(5-chloro-2-pyridinyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 4692251
N-(5-chloro-2-pyridinyl)-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide
CID 2534109
N-(5-chloro-2-pyridinyl)-2-[(3-chloro-2-pyridinyl)sulfanyl]acetamide
CID 51319436
N-(5-chloro-2-pyridinyl)-2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetamide
CID 34136142
N-(5-chloro-2-pyridinyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
CID 35271440

Frequently Asked Questions

What is the IUPAC name of S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-ethenylbut-2-enethioate?
The IUPAC name of S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-ethenylbut-2-enethioate (CID 123589003) is S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-ethenylbut-2-enethioate.
What is the SMILES notation for S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-ethenylbut-2-enethioate?
The canonical SMILES for S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-ethenylbut-2-enethioate is C=CC(=CC)C(=O)SCC(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-ethenylbut-2-enethioate?
The InChIKey is SISFSESOFLMFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-3-9(4-2)13(18)19-8-12(17)16-11-6-5-10(14)7-15-11/h3-7H,1,8H2,2H3,(H,15,16,17).
What are the key properties of S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-ethenylbut-2-enethioate?
S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-ethenylbut-2-enethioate has a molecular weight of 296.78 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-ethenylbut-2-enethioate is sourced from PubChem (CID 123589003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).