[4-(2-ethoxycarbonyl-5-ethyl-4-isocyanothiophen-3-yl)phenyl]boronic acid

C16H16BNO4S — CID 58873119

IUPAC[4-(2-ethoxycarbonyl-5-ethyl-4-isocyanothiophen-3-yl)phenyl]boronic acid
SMILES[C-]#[N+]c1c(CC)sc(C(=O)OCC)c1-c1ccc(B(O)O)cc1
InChIInChI=1S/C16H16BNO4S/c1-4-12-14(18-3)13(15(23-12)16(19)22-5-2)10-6-8-11(9-7-10)17(20)21/h6-9,20-21H,4-5H2,1-2H3
InChIKeyFTRUCXXAYNLABH-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.38
Rot. Bonds5

About [4-(2-ethoxycarbonyl-5-ethyl-4-isocyanothiophen-3-yl)phenyl]boronic acid

[4-(2-ethoxycarbonyl-5-ethyl-4-isocyanothiophen-3-yl)phenyl]boronic acid (PubChem CID 58873119) has the molecular formula C16H16BNO4S and a molecular weight of 329.19 g/mol. Its IUPAC name is [4-(2-ethoxycarbonyl-5-ethyl-4-isocyanothiophen-3-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(2-ethoxycarbonyl-5-ethyl-4-isocyanothiophen-3-yl)phenyl]boronic acid
PubChem CID58873119
Molecular FormulaC16H16BNO4S
Molecular Weight329.19 g/mol
Exact Mass329.09
IUPAC Name[4-(2-ethoxycarbonyl-5-ethyl-4-isocyanothiophen-3-yl)phenyl]boronic acid
SMILES[C-]#[N+]c1c(CC)sc(C(=O)OCC)c1-c1ccc(B(O)O)cc1
InChIInChI=1S/C16H16BNO4S/c1-4-12-14(18-3)13(15(23-12)16(19)22-5-2)10-6-8-11(9-7-10)17(20)21/h6-9,20-21H,4-5H2,1-2H3
InChIKeyFTRUCXXAYNLABH-UHFFFAOYSA-N
XLogP2.38
TPSA71.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-tert-butylphenyl)-5-ethylsulfanyl-4-isocyanothiophene-2-carboxylate
CID 58873150
diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate
CID 134386122
ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate
CID 58873139
ethyl 2-amino-4-(4-chlorophenyl)-5-ethylthiophene-3-carboxylate
CID 39079161
ethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate
CID 143082047
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
(4-ethoxycarbonyl-3-methylphenyl)boronic acid
CID 131676857
(2-ethoxycarbonylpyrimidin-5-yl)boronic acid
CID 75201258
[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid
CID 102096908
2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate
CID 64891834
ethyl 4,7-dioxo-3-phenyl-1-benzothiophene-2-carboxylate
CID 11483776
(4-ethoxycarbonyl-2-methylphenyl)boronic acid
CID 74889503

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxycarbonyl-5-ethyl-4-isocyanothiophen-3-yl)phenyl]boronic acid?
The IUPAC name of [4-(2-ethoxycarbonyl-5-ethyl-4-isocyanothiophen-3-yl)phenyl]boronic acid (CID 58873119) is [4-(2-ethoxycarbonyl-5-ethyl-4-isocyanothiophen-3-yl)phenyl]boronic acid.
What is the SMILES notation for [4-(2-ethoxycarbonyl-5-ethyl-4-isocyanothiophen-3-yl)phenyl]boronic acid?
The canonical SMILES for [4-(2-ethoxycarbonyl-5-ethyl-4-isocyanothiophen-3-yl)phenyl]boronic acid is [C-]#[N+]c1c(CC)sc(C(=O)OCC)c1-c1ccc(B(O)O)cc1.
What is the InChIKey of [4-(2-ethoxycarbonyl-5-ethyl-4-isocyanothiophen-3-yl)phenyl]boronic acid?
The InChIKey is FTRUCXXAYNLABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BNO4S/c1-4-12-14(18-3)13(15(23-12)16(19)22-5-2)10-6-8-11(9-7-10)17(20)21/h6-9,20-21H,4-5H2,1-2H3.
What are the key properties of [4-(2-ethoxycarbonyl-5-ethyl-4-isocyanothiophen-3-yl)phenyl]boronic acid?
[4-(2-ethoxycarbonyl-5-ethyl-4-isocyanothiophen-3-yl)phenyl]boronic acid has a molecular weight of 329.19 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxycarbonyl-5-ethyl-4-isocyanothiophen-3-yl)phenyl]boronic acid is sourced from PubChem (CID 58873119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).