ethyl 5-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate

C20H22N2O4S3 — CID 41086479

IUPACethyl 5-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCSc2ccc(OC)cc2)c(SC#N)c1C
InChIInChI=1S/C20H22N2O4S3/c1-4-26-20(24)18-13(2)17(28-12-21)19(29-18)22-16(23)6-5-11-27-15-9-7-14(25-3)8-10-15/h7-10H,4-6,11H2,1-3H3,(H,22,23)
InChIKeyWPZMGRCDLIXDQK-UHFFFAOYSA-N
MW450.61 g/mol
LogP5.33
Rot. Bonds10

About ethyl 5-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate

ethyl 5-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate (PubChem CID 41086479) has the molecular formula C20H22N2O4S3 and a molecular weight of 450.61 g/mol. Its IUPAC name is ethyl 5-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
PubChem CID41086479
Molecular FormulaC20H22N2O4S3
Molecular Weight450.61 g/mol
Exact Mass450.07
IUPAC Nameethyl 5-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCCSc2ccc(OC)cc2)c(SC#N)c1C
InChIInChI=1S/C20H22N2O4S3/c1-4-26-20(24)18-13(2)17(28-12-21)19(29-18)22-16(23)6-5-11-27-15-9-7-14(25-3)8-10-15/h7-10H,4-6,11H2,1-3H3,(H,22,23)
InChIKeyWPZMGRCDLIXDQK-UHFFFAOYSA-N
XLogP5.33
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 158408319
ethyl 3-methyl-5-[(4-methylsulfanylbenzoyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 7565388
ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41151723
ethyl 5-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 7513130
ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]thiophene-3-carbonyl]carbamate
CID 41086519
ethyl 5-[(4-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41044609
diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
CID 23912731
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 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41086947
ethyl 4-cyano-3-methyl-5-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]thiophene-2-carboxylate
CID 2072079

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate (CID 41086479) is ethyl 5-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CCCSc2ccc(OC)cc2)c(SC#N)c1C.
What is the InChIKey of ethyl 5-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The InChIKey is WPZMGRCDLIXDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S3/c1-4-26-20(24)18-13(2)17(28-12-21)19(29-18)22-16(23)6-5-11-27-15-9-7-14(25-3)8-10-15/h7-10H,4-6,11H2,1-3H3,(H,22,23).
What are the key properties of ethyl 5-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
ethyl 5-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate has a molecular weight of 450.61 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate is sourced from PubChem (CID 41086479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).