ethyl 4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate

C14H13NO2S — CID 135563860

IUPACethyl 4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)cc[nH]c1=S
InChIInChI=1S/C14H13NO2S/c1-2-17-14(16)12-11(8-9-15-13(12)18)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,15,18)
InChIKeyBAFPOZWSTUTEIL-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.59
Rot. Bonds3

About ethyl 4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate

ethyl 4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate (PubChem CID 135563860) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is ethyl 4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate
PubChem CID135563860
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Nameethyl 4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)cc[nH]c1=S
InChIInChI=1S/C14H13NO2S/c1-2-17-14(16)12-11(8-9-15-13(12)18)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,15,18)
InChIKeyBAFPOZWSTUTEIL-UHFFFAOYSA-N
XLogP3.59
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-phenyl-1H-pyrrole-2-carboxylate
CID 11790592
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ethyl 2-amino-3-chloro-6-phenylbenzoate
CID 107529091
ethyl 2-[(2-oxo-4-phenyl-1H-pyridine-3-carbonyl)amino]benzoate
CID 110651274
ethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate
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ethyl 2-aminoazulene-1-carboxylate
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diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate
CID 10500140
ethyl 2-chloro-4-phenylcyclohepta[b]pyrrole-3-carboxylate
CID 10519135
ethyl 2-hydroxy-4-phenylnaphthalene-1-carboxylate
CID 13200815
ethyl 4-oxo-7-phenyl-2-sulfanylidene-1H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate
CID 11449878
ethyl 2-amino-4-phenylthiophene-3-carboxylate;hydrochloride
CID 170911124

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate (CID 135563860) is ethyl 4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)cc[nH]c1=S.
What is the InChIKey of ethyl 4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate?
The InChIKey is BAFPOZWSTUTEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-2-17-14(16)12-11(8-9-15-13(12)18)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,15,18).
What are the key properties of ethyl 4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate?
ethyl 4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate has a molecular weight of 259.33 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate is sourced from PubChem (CID 135563860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).