ethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate

C14H11N3O6S2 — CID 43951013

IUPACethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])o2)c(SC#N)c1C
InChIInChI=1S/C14H11N3O6S2/c1-3-22-14(19)11-7(2)10(24-6-15)13(25-11)16-12(18)8-4-5-9(23-8)17(20)21/h4-5H,3H2,1-2H3,(H,16,18)
InChIKeyUMGOSGDUENKSNZ-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.56
Rot. Bonds6

About ethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate

ethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate (PubChem CID 43951013) has the molecular formula C14H11N3O6S2 and a molecular weight of 381.39 g/mol. Its IUPAC name is ethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
PubChem CID43951013
Molecular FormulaC14H11N3O6S2
Molecular Weight381.39 g/mol
Exact Mass381.01
IUPAC Nameethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])o2)c(SC#N)c1C
InChIInChI=1S/C14H11N3O6S2/c1-3-22-14(19)11-7(2)10(24-6-15)13(25-11)16-12(18)8-4-5-9(23-8)17(20)21/h4-5H,3H2,1-2H3,(H,16,18)
InChIKeyUMGOSGDUENKSNZ-UHFFFAOYSA-N
XLogP3.56
TPSA135.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 158408319
diethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 2294796
ethyl 5-[(4-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41044609
ethyl 3-methyl-5-[(4-methylsulfanylbenzoyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 7565388
ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41028449
ethyl 5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 23820887
ethyl 5-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 23824993
[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2637592
ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41151723
diethyl 3-methyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19459130
ethyl 5-[4-(4-chlorophenyl)sulfonylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41319665
ethyl 5-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41086479

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate (CID 43951013) is ethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])o2)c(SC#N)c1C.
What is the InChIKey of ethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate?
The InChIKey is UMGOSGDUENKSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O6S2/c1-3-22-14(19)11-7(2)10(24-6-15)13(25-11)16-12(18)8-4-5-9(23-8)17(20)21/h4-5H,3H2,1-2H3,(H,16,18).
What are the key properties of ethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate?
ethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate has a molecular weight of 381.39 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate is sourced from PubChem (CID 43951013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).