ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate

C18H17FN2O5S3 — CID 41151723

IUPACethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCS(=O)(=O)c2ccc(F)cc2)c(SC#N)c1C
InChIInChI=1S/C18H17FN2O5S3/c1-3-26-18(23)16-11(2)15(27-10-20)17(28-16)21-14(22)8-9-29(24,25)13-6-4-12(19)5-7-13/h4-7H,3,8-9H2,1-2H3,(H,21,22)
InChIKeyNGESOGMREFFJRA-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.75
Rot. Bonds8

About ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate

ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate (PubChem CID 41151723) has the molecular formula C18H17FN2O5S3 and a molecular weight of 456.54 g/mol. Its IUPAC name is ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
PubChem CID41151723
Molecular FormulaC18H17FN2O5S3
Molecular Weight456.54 g/mol
Exact Mass456.03
IUPAC Nameethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCS(=O)(=O)c2ccc(F)cc2)c(SC#N)c1C
InChIInChI=1S/C18H17FN2O5S3/c1-3-26-18(23)16-11(2)15(27-10-20)17(28-16)21-14(22)8-9-29(24,25)13-6-4-12(19)5-7-13/h4-7H,3,8-9H2,1-2H3,(H,21,22)
InChIKeyNGESOGMREFFJRA-UHFFFAOYSA-N
XLogP3.75
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[4-(4-chlorophenyl)sulfonylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41319665
ethyl 5-[(4-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41044609
methyl 4-cyano-5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methylthiophene-2-carboxylate
CID 44918914
ethyl 5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 23820887
ethyl 5-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41086479
ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41028449
ethyl 3-methyl-5-[(4-methylsulfanylbenzoyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 7565388
ethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 158408319
ethyl 5-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 23824993
methyl 5-[3-(benzenesulfonyl)propanoylamino]-4-cyano-3-methylthiophene-2-carboxylate
CID 44918909
ethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 43951013
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate (CID 41151723) is ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CCS(=O)(=O)c2ccc(F)cc2)c(SC#N)c1C.
What is the InChIKey of ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The InChIKey is NGESOGMREFFJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O5S3/c1-3-26-18(23)16-11(2)15(27-10-20)17(28-16)21-14(22)8-9-29(24,25)13-6-4-12(19)5-7-13/h4-7H,3,8-9H2,1-2H3,(H,21,22).
What are the key properties of ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate is sourced from PubChem (CID 41151723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).