ethyl 5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate

C22H27N3O5S3 — CID 23820887

IUPACethyl 5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc(C(=O)OCC)c(C)c2SC#N)cc1
InChIInChI=1S/C22H27N3O5S3/c1-5-12-25(13-6-2)33(28,29)17-10-8-16(9-11-17)20(26)24-21-18(31-14-23)15(4)19(32-21)22(27)30-7-3/h8-11H,5-7,12-13H2,1-4H3,(H,24,26)
InChIKeyGTKPXHDCMDPCJE-UHFFFAOYSA-N
MW509.68 g/mol
LogP4.87
Rot. Bonds11

About ethyl 5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate

ethyl 5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate (PubChem CID 23820887) has the molecular formula C22H27N3O5S3 and a molecular weight of 509.68 g/mol. Its IUPAC name is ethyl 5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
PubChem CID23820887
Molecular FormulaC22H27N3O5S3
Molecular Weight509.68 g/mol
Exact Mass509.11
IUPAC Nameethyl 5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc(C(=O)OCC)c(C)c2SC#N)cc1
InChIInChI=1S/C22H27N3O5S3/c1-5-12-25(13-6-2)33(28,29)17-10-8-16(9-11-17)20(26)24-21-18(31-14-23)15(4)19(32-21)22(27)30-7-3/h8-11H,5-7,12-13H2,1-4H3,(H,24,26)
InChIKeyGTKPXHDCMDPCJE-UHFFFAOYSA-N
XLogP4.87
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 54.87
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-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 23824993
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 3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-4-thiocyanatothiophene-2-carboxylate
CID 16833670
methyl 4-carbamoyl-5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 44918674
ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41028449
ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41151723
ethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 158408319
ethyl 5-[4-(4-chlorophenyl)sulfonylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41319665
diethyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 23856517
ethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 43951013
ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 18558643

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate (CID 23820887) is ethyl 5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc(C(=O)OCC)c(C)c2SC#N)cc1.
What is the InChIKey of ethyl 5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The InChIKey is GTKPXHDCMDPCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S3/c1-5-12-25(13-6-2)33(28,29)17-10-8-16(9-11-17)20(26)24-21-18(31-14-23)15(4)19(32-21)22(27)30-7-3/h8-11H,5-7,12-13H2,1-4H3,(H,24,26).
What are the key properties of ethyl 5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
ethyl 5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate has a molecular weight of 509.68 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate is sourced from PubChem (CID 23820887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).