ethyl 2-amino-4-phenyl-5-thiocyanatothiophene-3-carboxylate

C14H12N2O2S2 — CID 627637

IUPACethyl 2-amino-4-phenyl-5-thiocyanatothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(SC#N)c1-c1ccccc1
InChIInChI=1S/C14H12N2O2S2/c1-2-18-13(17)11-10(9-6-4-3-5-7-9)14(19-8-15)20-12(11)16/h3-7H,2,16H2,1H3
InChIKeyMLIREKWWOLWNSH-UHFFFAOYSA-N
MW304.40 g/mol
LogP3.75
Rot. Bonds4

About ethyl 2-amino-4-phenyl-5-thiocyanatothiophene-3-carboxylate

ethyl 2-amino-4-phenyl-5-thiocyanatothiophene-3-carboxylate (PubChem CID 627637) has the molecular formula C14H12N2O2S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is ethyl 2-amino-4-phenyl-5-thiocyanatothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-phenyl-5-thiocyanatothiophene-3-carboxylate
PubChem CID627637
Molecular FormulaC14H12N2O2S2
Molecular Weight304.40 g/mol
Exact Mass304.03
IUPAC Nameethyl 2-amino-4-phenyl-5-thiocyanatothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(SC#N)c1-c1ccccc1
InChIInChI=1S/C14H12N2O2S2/c1-2-18-13(17)11-10(9-6-4-3-5-7-9)14(19-8-15)20-12(11)16/h3-7H,2,16H2,1H3
InChIKeyMLIREKWWOLWNSH-UHFFFAOYSA-N
XLogP3.75
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-phenyl-5-thiocyanatothiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-phenyl-5-thiocyanatothiophene-3-carboxylate (CID 627637) is ethyl 2-amino-4-phenyl-5-thiocyanatothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-phenyl-5-thiocyanatothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-phenyl-5-thiocyanatothiophene-3-carboxylate is CCOC(=O)c1c(N)sc(SC#N)c1-c1ccccc1.
What is the InChIKey of ethyl 2-amino-4-phenyl-5-thiocyanatothiophene-3-carboxylate?
The InChIKey is MLIREKWWOLWNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S2/c1-2-18-13(17)11-10(9-6-4-3-5-7-9)14(19-8-15)20-12(11)16/h3-7H,2,16H2,1H3.
What are the key properties of ethyl 2-amino-4-phenyl-5-thiocyanatothiophene-3-carboxylate?
ethyl 2-amino-4-phenyl-5-thiocyanatothiophene-3-carboxylate has a molecular weight of 304.40 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-phenyl-5-thiocyanatothiophene-3-carboxylate is sourced from PubChem (CID 627637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).