ethyl 3-(4-anilino-6-methylsulfanyl-3-pyridinyl)-3-oxopropanoate

C17H18N2O3S — CID 171546919

IUPACethyl 3-(4-anilino-6-methylsulfanyl-3-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cnc(SC)cc1Nc1ccccc1
InChIInChI=1S/C17H18N2O3S/c1-3-22-17(21)10-15(20)13-11-18-16(23-2)9-14(13)19-12-7-5-4-6-8-12/h4-9,11H,3,10H2,1-2H3,(H,18,19)
InChIKeyCHBAJJOOZXLCFI-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.68
Rot. Bonds7

About ethyl 3-(4-anilino-6-methylsulfanyl-3-pyridinyl)-3-oxopropanoate

ethyl 3-(4-anilino-6-methylsulfanyl-3-pyridinyl)-3-oxopropanoate (PubChem CID 171546919) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl 3-(4-anilino-6-methylsulfanyl-3-pyridinyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-anilino-6-methylsulfanyl-3-pyridinyl)-3-oxopropanoate
PubChem CID171546919
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Nameethyl 3-(4-anilino-6-methylsulfanyl-3-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cnc(SC)cc1Nc1ccccc1
InChIInChI=1S/C17H18N2O3S/c1-3-22-17(21)10-15(20)13-11-18-16(23-2)9-14(13)19-12-7-5-4-6-8-12/h4-9,11H,3,10H2,1-2H3,(H,18,19)
InChIKeyCHBAJJOOZXLCFI-UHFFFAOYSA-N
XLogP3.68
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-methylsulfanyl-4-pyridinyl)-3-oxopropanoate
CID 169291384
ethyl 3-anilino-3-oxopropanoate
CID 3016808
ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate
CID 11086989
1-(6-anilino-4-methyl-3-pyridinyl)propan-1-one
CID 102545372
CID 6332799
CID 6332799
ethyl 3-(4-ethoxy-3-pyridinyl)-3-oxopropanoate
CID 131852523
ethyl 1-anilinoisoquinoline-4-carboxylate
CID 46358338
diethyl oxalate;N-phenylaniline
CID 174415380
ethyl 4-(2-anilinobenzoyl)piperazine-1-carboxylate
CID 25344409
ethyl 3-oxo-3-(2-prop-1-en-2-ylphenyl)propanoate
CID 11333726
ethyl N-(2-anilinophenyl)carbamate
CID 12930175
1-(3-anilino-4-pyridinyl)propan-1-one
CID 90831497

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-anilino-6-methylsulfanyl-3-pyridinyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-anilino-6-methylsulfanyl-3-pyridinyl)-3-oxopropanoate (CID 171546919) is ethyl 3-(4-anilino-6-methylsulfanyl-3-pyridinyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-anilino-6-methylsulfanyl-3-pyridinyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-anilino-6-methylsulfanyl-3-pyridinyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cnc(SC)cc1Nc1ccccc1.
What is the InChIKey of ethyl 3-(4-anilino-6-methylsulfanyl-3-pyridinyl)-3-oxopropanoate?
The InChIKey is CHBAJJOOZXLCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-3-22-17(21)10-15(20)13-11-18-16(23-2)9-14(13)19-12-7-5-4-6-8-12/h4-9,11H,3,10H2,1-2H3,(H,18,19).
What are the key properties of ethyl 3-(4-anilino-6-methylsulfanyl-3-pyridinyl)-3-oxopropanoate?
ethyl 3-(4-anilino-6-methylsulfanyl-3-pyridinyl)-3-oxopropanoate has a molecular weight of 330.41 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-anilino-6-methylsulfanyl-3-pyridinyl)-3-oxopropanoate is sourced from PubChem (CID 171546919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).