ethyl 5-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate

C24H31N3O5S3 — CID 23824993

IUPACethyl 5-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)c(SC#N)c1C
InChIInChI=1S/C24H31N3O5S3/c1-7-32-24(29)21-17(6)20(33-14-25)23(34-21)26-22(28)18-8-10-19(11-9-18)35(30,31)27(12-15(2)3)13-16(4)5/h8-11,15-16H,7,12-13H2,1-6H3,(H,26,28)
InChIKeyHPGMRDGEKHLGAD-UHFFFAOYSA-N
MW537.73 g/mol
LogP5.36
Rot. Bonds11

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

ethyl 5-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate (PubChem CID 23824993) has the molecular formula C24H31N3O5S3 and a molecular weight of 537.73 g/mol. Its IUPAC name is ethyl 5-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
PubChem CID23824993
Molecular FormulaC24H31N3O5S3
Molecular Weight537.73 g/mol
Exact Mass537.14
IUPAC Nameethyl 5-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)c(SC#N)c1C
InChIInChI=1S/C24H31N3O5S3/c1-7-32-24(29)21-17(6)20(33-14-25)23(34-21)26-22(28)18-8-10-19(11-9-18)35(30,31)27(12-15(2)3)13-16(4)5/h8-11,15-16H,7,12-13H2,1-6H3,(H,26,28)
InChIKeyHPGMRDGEKHLGAD-UHFFFAOYSA-N
XLogP5.36
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.73
LogP ≤ 55.36
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-(dipropylsulfamoyl)benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 23820887
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
ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41028449
ethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 158408319
ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 4111374
diethyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 23856517
ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41151723
ethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 43951013
ethyl 5-[4-(4-chlorophenyl)sulfonylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41319665
dimethyl 5-[[4-(diethylsulfamoyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 41085326

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate (CID 23824993) is ethyl 5-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)c(SC#N)c1C.
What is the InChIKey of ethyl 5-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
The InChIKey is HPGMRDGEKHLGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S3/c1-7-32-24(29)21-17(6)20(33-14-25)23(34-21)26-22(28)18-8-10-19(11-9-18)35(30,31)27(12-15(2)3)13-16(4)5/h8-11,15-16H,7,12-13H2,1-6H3,(H,26,28).
What are the key properties of ethyl 5-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate?
ethyl 5-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate has a molecular weight of 537.73 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate is sourced from PubChem (CID 23824993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).