5-ethyl-4-isocyano-3-(4-phenylsulfanylphenyl)thiophene-2-carboxylic acid

C20H15NO2S2 — CID 58873095

IUPAC5-ethyl-4-isocyano-3-(4-phenylsulfanylphenyl)thiophene-2-carboxylic acid
SMILES[C-]#[N+]c1c(CC)sc(C(=O)O)c1-c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C20H15NO2S2/c1-3-16-18(21-2)17(19(25-16)20(22)23)13-9-11-15(12-10-13)24-14-7-5-4-6-8-14/h4-12H,3H2,1H3,(H,22,23)
InChIKeyXPQCHGVMIGHXBS-UHFFFAOYSA-N
MW365.48 g/mol
LogP6.38
Rot. Bonds5

About 5-ethyl-4-isocyano-3-(4-phenylsulfanylphenyl)thiophene-2-carboxylic acid

5-ethyl-4-isocyano-3-(4-phenylsulfanylphenyl)thiophene-2-carboxylic acid (PubChem CID 58873095) has the molecular formula C20H15NO2S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 5-ethyl-4-isocyano-3-(4-phenylsulfanylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-4-isocyano-3-(4-phenylsulfanylphenyl)thiophene-2-carboxylic acid
PubChem CID58873095
Molecular FormulaC20H15NO2S2
Molecular Weight365.48 g/mol
Exact Mass365.05
IUPAC Name5-ethyl-4-isocyano-3-(4-phenylsulfanylphenyl)thiophene-2-carboxylic acid
SMILES[C-]#[N+]c1c(CC)sc(C(=O)O)c1-c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C20H15NO2S2/c1-3-16-18(21-2)17(19(25-16)20(22)23)13-9-11-15(12-10-13)24-14-7-5-4-6-8-14/h4-12H,3H2,1H3,(H,22,23)
InChIKeyXPQCHGVMIGHXBS-UHFFFAOYSA-N
XLogP6.38
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.48
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-isocyano-3-(4-phenylsulfanylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-ethyl-4-isocyano-3-(4-phenylsulfanylphenyl)thiophene-2-carboxylic acid (CID 58873095) is 5-ethyl-4-isocyano-3-(4-phenylsulfanylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-ethyl-4-isocyano-3-(4-phenylsulfanylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-ethyl-4-isocyano-3-(4-phenylsulfanylphenyl)thiophene-2-carboxylic acid is [C-]#[N+]c1c(CC)sc(C(=O)O)c1-c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 5-ethyl-4-isocyano-3-(4-phenylsulfanylphenyl)thiophene-2-carboxylic acid?
The InChIKey is XPQCHGVMIGHXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2S2/c1-3-16-18(21-2)17(19(25-16)20(22)23)13-9-11-15(12-10-13)24-14-7-5-4-6-8-14/h4-12H,3H2,1H3,(H,22,23).
What are the key properties of 5-ethyl-4-isocyano-3-(4-phenylsulfanylphenyl)thiophene-2-carboxylic acid?
5-ethyl-4-isocyano-3-(4-phenylsulfanylphenyl)thiophene-2-carboxylic acid has a molecular weight of 365.48 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-isocyano-3-(4-phenylsulfanylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 58873095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).