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

C15H14N2O4S2 — CID 158408319

IUPACethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(C)o2)c(SC#N)c1C
InChIInChI=1S/C15H14N2O4S2/c1-4-20-15(19)12-9(3)11(22-7-16)14(23-12)17-13(18)10-6-5-8(2)21-10/h5-6H,4H2,1-3H3,(H,17,18)
InChIKeySOCWWTMOESDOJZ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.96
Rot. Bonds5

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

ethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate (PubChem CID 158408319) has the molecular formula C15H14N2O4S2 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
PubChem CID158408319
Molecular FormulaC15H14N2O4S2
Molecular Weight350.42 g/mol
Exact Mass350.04
IUPAC Nameethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(C)o2)c(SC#N)c1C
InChIInChI=1S/C15H14N2O4S2/c1-4-20-15(19)12-9(3)11(22-7-16)14(23-12)17-13(18)10-6-5-8(2)21-10/h5-6H,4H2,1-3H3,(H,17,18)
InChIKeySOCWWTMOESDOJZ-UHFFFAOYSA-N
XLogP3.96
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 43951013
ethyl 3-methyl-5-[(4-methylsulfanylbenzoyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 7565388
ethyl 5-[(4-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41044609
ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41028449
ethyl 5-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41086479
ethyl 4,5-dimethyl-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 896051
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
ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41151723
ethyl 5-[4-(4-chlorophenyl)sulfonylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41319665
ethyl 5-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 7513130
ethyl 3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-4-thiocyanatothiophene-2-carboxylate
CID 16833670

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate (CID 158408319) is ethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(C)o2)c(SC#N)c1C.
What is the InChIKey of ethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate?
The InChIKey is SOCWWTMOESDOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S2/c1-4-20-15(19)12-9(3)11(22-7-16)14(23-12)17-13(18)10-6-5-8(2)21-10/h5-6H,4H2,1-3H3,(H,17,18).
What are the key properties of ethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate?
ethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate is sourced from PubChem (CID 158408319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).