ethyl 6-(2,3-dihydrothiophen-2-yl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate

C18H17NO2S2 — CID 163832277

IUPACethyl 6-(2,3-dihydrothiophen-2-yl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)cc(C2CC=CS2)[nH]c1=S
InChIInChI=1S/C18H17NO2S2/c1-2-21-18(20)16-13(12-7-4-3-5-8-12)11-14(19-17(16)22)15-9-6-10-23-15/h3-8,10-11,15H,2,9H2,1H3,(H,19,22)
InChIKeyOEQWPIDVULFDCU-UHFFFAOYSA-N
MW343.47 g/mol
LogP5.28
Rot. Bonds4

About ethyl 6-(2,3-dihydrothiophen-2-yl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate

ethyl 6-(2,3-dihydrothiophen-2-yl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate (PubChem CID 163832277) has the molecular formula C18H17NO2S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is ethyl 6-(2,3-dihydrothiophen-2-yl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,3-dihydrothiophen-2-yl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate
PubChem CID163832277
Molecular FormulaC18H17NO2S2
Molecular Weight343.47 g/mol
Exact Mass343.07
IUPAC Nameethyl 6-(2,3-dihydrothiophen-2-yl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)cc(C2CC=CS2)[nH]c1=S
InChIInChI=1S/C18H17NO2S2/c1-2-21-18(20)16-13(12-7-4-3-5-8-12)11-14(19-17(16)22)15-9-6-10-23-15/h3-8,10-11,15H,2,9H2,1H3,(H,19,22)
InChIKeyOEQWPIDVULFDCU-UHFFFAOYSA-N
XLogP5.28
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,3-dihydrothiophen-2-yl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(2,3-dihydrothiophen-2-yl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate (CID 163832277) is ethyl 6-(2,3-dihydrothiophen-2-yl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(2,3-dihydrothiophen-2-yl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(2,3-dihydrothiophen-2-yl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)cc(C2CC=CS2)[nH]c1=S.
What is the InChIKey of ethyl 6-(2,3-dihydrothiophen-2-yl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate?
The InChIKey is OEQWPIDVULFDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S2/c1-2-21-18(20)16-13(12-7-4-3-5-8-12)11-14(19-17(16)22)15-9-6-10-23-15/h3-8,10-11,15H,2,9H2,1H3,(H,19,22).
What are the key properties of ethyl 6-(2,3-dihydrothiophen-2-yl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate?
ethyl 6-(2,3-dihydrothiophen-2-yl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate has a molecular weight of 343.47 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,3-dihydrothiophen-2-yl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate is sourced from PubChem (CID 163832277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).