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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Related Compounds

4-cyano-5-ethyl-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylic acid
CID 58873070
ethyl 3-(4-tert-butylphenyl)-5-ethylsulfanyl-4-isocyanothiophene-2-carboxylate
CID 58873150
phenylsulfanylbenzene;urea
CID 161199097
ethanethiol;phenylsulfanylbenzene
CID 174826904
ethyl 4-phenylsulfanylbenzoate
CID 15573904
6-[3-(1,3-dicarboxy-4,5-diethyl-2-isocyanoazulen-6-yl)-5-(1,3-dicarboxy-2-isocyanoazulen-6-yl)phenyl]-4,5,7,8-tetraethyl-2-isocyanoazulene-1,3-dicarboxylic acid;tris(2-isocyanoazulene-1,3-dicarboxylic acid)
CID 175761436
5-ethyl-3-[4-[3-(methanesulfonamido)phenyl]phenyl]-4-methanimidoylthiophene-2-carboxylic acid
CID 143082094
(E)-3-[1-phenyl-2-(4-phenylsulfanylphenyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid
CID 10812881
carbonic acid;1-phenylsulfanyl-4-prop-1-enylbenzene
CID 162146810
4-cyano-3-[4-[5-[cyano(ethyl)carbamoyl]thiophen-2-yl]phenyl]-5-ethylthiophene-2-carboxylic acid
CID 91131002
5-ethyl-4-phenyl-1,3-thiazole-2-carboxylic acid
CID 67425132
4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium)
CID 67856181

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).