ethyl 4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate

C14H10FNO2S — CID 171735008

IUPACethyl 4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate
SMILES[C-]#[N+]c1ccc(-c2csc(C(=O)OCC)c2)cc1F
InChIInChI=1S/C14H10FNO2S/c1-3-18-14(17)13-7-10(8-19-13)9-4-5-12(16-2)11(15)6-9/h4-8H,3H2,1H3
InChIKeyTXEMLJOSEIFISX-UHFFFAOYSA-N
MW275.30 g/mol
LogP4.28
Rot. Bonds3

About ethyl 4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate

ethyl 4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate (PubChem CID 171735008) has the molecular formula C14H10FNO2S and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate
PubChem CID171735008
Molecular FormulaC14H10FNO2S
Molecular Weight275.30 g/mol
Exact Mass275.04
IUPAC Nameethyl 4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate
SMILES[C-]#[N+]c1ccc(-c2csc(C(=O)OCC)c2)cc1F
InChIInChI=1S/C14H10FNO2S/c1-3-18-14(17)13-7-10(8-19-13)9-4-5-12(16-2)11(15)6-9/h4-8H,3H2,1H3
InChIKeyTXEMLJOSEIFISX-UHFFFAOYSA-N
XLogP4.28
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-amino-4-(4-aminophenyl)thiophene-3-carboxylate
CID 60001348
Methyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate
CID 619692
Ethyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 613091
Ethyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate
CID 2398045
Ethyl 2-amino-5-(4-aminophenyl)thiophene-3-carboxylate
CID 660523
Ethyl 3-amino-5-phenylthiophene-2-carboxylate
CID 838333
Ethyl 2-amino-4-(3-fluorophenyl)thiophene-3-carboxylate
CID 28365720
Ethyl 2-amino-4-(2-fluorophenyl)thiophene-3-carboxylate
CID 28605704
Ethyl 2-amino-5-(4-fluorophenyl)-4-methylthiophene-3-carboxylate
CID 44817595
Propyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1746143
Methyl 3-amino-4-(4-fluorophenyl)thiophene-2-carboxylate
CID 2759754
3-[3-Fluoro-4-(sulfinatoamino)phenyl]-2-methoxycarbonyl-4-phenylthiophene
CID 10293840

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate (CID 171735008) is ethyl 4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate is [C-]#[N+]c1ccc(-c2csc(C(=O)OCC)c2)cc1F.
What is the InChIKey of ethyl 4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate?
The InChIKey is TXEMLJOSEIFISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO2S/c1-3-18-14(17)13-7-10(8-19-13)9-4-5-12(16-2)11(15)6-9/h4-8H,3H2,1H3.
What are the key properties of ethyl 4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate?
ethyl 4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 171735008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).