ethyl 5-(furan-2-carbonylamino)-3-methyl-4-thiocyanatothiophene-2-carboxylate

C14H12N2O4S2 — CID 4674993

IUPACethyl 5-(furan-2-carbonylamino)-3-methyl-4-thiocyanatothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccco2)c(SC#N)c1C
InChIInChI=1S/C14H12N2O4S2/c1-3-19-14(18)11-8(2)10(21-7-15)13(22-11)16-12(17)9-5-4-6-20-9/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyQBVIRPJBDIZKBC-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.65
Rot. Bonds5

About ethyl 5-(furan-2-carbonylamino)-3-methyl-4-thiocyanatothiophene-2-carboxylate

ethyl 5-(furan-2-carbonylamino)-3-methyl-4-thiocyanatothiophene-2-carboxylate (PubChem CID 4674993) has the molecular formula C14H12N2O4S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 5-(furan-2-carbonylamino)-3-methyl-4-thiocyanatothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(furan-2-carbonylamino)-3-methyl-4-thiocyanatothiophene-2-carboxylate
PubChem CID4674993
Molecular FormulaC14H12N2O4S2
Molecular Weight336.39 g/mol
Exact Mass336.02
IUPAC Nameethyl 5-(furan-2-carbonylamino)-3-methyl-4-thiocyanatothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccco2)c(SC#N)c1C
InChIInChI=1S/C14H12N2O4S2/c1-3-19-14(18)11-8(2)10(21-7-15)13(22-11)16-12(17)9-5-4-6-20-9/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyQBVIRPJBDIZKBC-UHFFFAOYSA-N
XLogP3.65
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(furan-2-carbonylamino)-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The IUPAC name of ethyl 5-(furan-2-carbonylamino)-3-methyl-4-thiocyanatothiophene-2-carboxylate (CID 4674993) is ethyl 5-(furan-2-carbonylamino)-3-methyl-4-thiocyanatothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(furan-2-carbonylamino)-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(furan-2-carbonylamino)-3-methyl-4-thiocyanatothiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccco2)c(SC#N)c1C.
What is the InChIKey of ethyl 5-(furan-2-carbonylamino)-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The InChIKey is QBVIRPJBDIZKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S2/c1-3-19-14(18)11-8(2)10(21-7-15)13(22-11)16-12(17)9-5-4-6-20-9/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of ethyl 5-(furan-2-carbonylamino)-3-methyl-4-thiocyanatothiophene-2-carboxylate?
ethyl 5-(furan-2-carbonylamino)-3-methyl-4-thiocyanatothiophene-2-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(furan-2-carbonylamino)-3-methyl-4-thiocyanatothiophene-2-carboxylate is sourced from PubChem (CID 4674993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).