sodium 5-[3-cyano-4-(2-methylpropylsulfanyl)phenyl]thiophene-2-carboxylate

C16H14NNaO2S2 — CID 69007705

IUPACsodium 5-[3-cyano-4-(2-methylpropylsulfanyl)phenyl]thiophene-2-carboxylate
SMILESCC(C)CSc1ccc(-c2ccc(C(=O)[O-])s2)cc1C#N.[Na+]
InChIInChI=1S/C16H15NO2S2.Na/c1-10(2)9-20-13-4-3-11(7-12(13)8-17)14-5-6-15(21-14)16(18)19;/h3-7,10H,9H2,1-2H3,(H,18,19);/q;+1/p-1
InChIKeyVHOQMEUKTJYEEF-UHFFFAOYSA-M
MW339.42 g/mol
LogP0.40
Rot. Bonds5

About sodium 5-[3-cyano-4-(2-methylpropylsulfanyl)phenyl]thiophene-2-carboxylate

sodium 5-[3-cyano-4-(2-methylpropylsulfanyl)phenyl]thiophene-2-carboxylate (PubChem CID 69007705) has the molecular formula C16H14NNaO2S2 and a molecular weight of 339.42 g/mol. Its IUPAC name is sodium 5-[3-cyano-4-(2-methylpropylsulfanyl)phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namesodium 5-[3-cyano-4-(2-methylpropylsulfanyl)phenyl]thiophene-2-carboxylate
PubChem CID69007705
Molecular FormulaC16H14NNaO2S2
Molecular Weight339.42 g/mol
Exact Mass339.04
IUPAC Namesodium 5-[3-cyano-4-(2-methylpropylsulfanyl)phenyl]thiophene-2-carboxylate
SMILESCC(C)CSc1ccc(-c2ccc(C(=O)[O-])s2)cc1C#N.[Na+]
InChIInChI=1S/C16H15NO2S2.Na/c1-10(2)9-20-13-4-3-11(7-12(13)8-17)14-5-6-15(21-14)16(18)19;/h3-7,10H,9H2,1-2H3,(H,18,19);/q;+1/p-1
InChIKeyVHOQMEUKTJYEEF-UHFFFAOYSA-M
XLogP0.40
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 5-[3-cyano-4-(2-methylpropylsulfanyl)phenyl]thiophene-2-carboxylate?
The IUPAC name of sodium 5-[3-cyano-4-(2-methylpropylsulfanyl)phenyl]thiophene-2-carboxylate (CID 69007705) is sodium 5-[3-cyano-4-(2-methylpropylsulfanyl)phenyl]thiophene-2-carboxylate.
What is the SMILES notation for sodium 5-[3-cyano-4-(2-methylpropylsulfanyl)phenyl]thiophene-2-carboxylate?
The canonical SMILES for sodium 5-[3-cyano-4-(2-methylpropylsulfanyl)phenyl]thiophene-2-carboxylate is CC(C)CSc1ccc(-c2ccc(C(=O)[O-])s2)cc1C#N.[Na+].
What is the InChIKey of sodium 5-[3-cyano-4-(2-methylpropylsulfanyl)phenyl]thiophene-2-carboxylate?
The InChIKey is VHOQMEUKTJYEEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15NO2S2.Na/c1-10(2)9-20-13-4-3-11(7-12(13)8-17)14-5-6-15(21-14)16(18)19;/h3-7,10H,9H2,1-2H3,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 5-[3-cyano-4-(2-methylpropylsulfanyl)phenyl]thiophene-2-carboxylate?
sodium 5-[3-cyano-4-(2-methylpropylsulfanyl)phenyl]thiophene-2-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[3-cyano-4-(2-methylpropylsulfanyl)phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 69007705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).