methyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate

C18H15NO2S2 — CID 18536958

IUPACmethyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(-c3ccccc3)n2)c(SC)s1
InChIInChI=1S/C18H15NO2S2/c1-21-17(20)16-11-13(18(22-2)23-16)15-10-6-9-14(19-15)12-7-4-3-5-8-12/h3-11H,1-2H3
InChIKeyJIHYLLMIZBAXFF-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.99
Rot. Bonds4

About methyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate

methyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate (PubChem CID 18536958) has the molecular formula C18H15NO2S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is methyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate
PubChem CID18536958
Molecular FormulaC18H15NO2S2
Molecular Weight341.46 g/mol
Exact Mass341.05
IUPAC Namemethyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(-c3ccccc3)n2)c(SC)s1
InChIInChI=1S/C18H15NO2S2/c1-21-17(20)16-11-13(18(22-2)23-16)15-10-6-9-14(19-15)12-7-4-3-5-8-12/h3-11H,1-2H3
InChIKeyJIHYLLMIZBAXFF-UHFFFAOYSA-N
XLogP4.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate (CID 18536958) is methyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate is COC(=O)c1cc(-c2cccc(-c3ccccc3)n2)c(SC)s1.
What is the InChIKey of methyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate?
The InChIKey is JIHYLLMIZBAXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S2/c1-21-17(20)16-11-13(18(22-2)23-16)15-10-6-9-14(19-15)12-7-4-3-5-8-12/h3-11H,1-2H3.
What are the key properties of methyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate?
methyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate has a molecular weight of 341.46 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfanyl-4-(6-phenyl-2-pyridinyl)thiophene-2-carboxylate is sourced from PubChem (CID 18536958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).