diethyl 5-[[5-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate

C24H22BrClN2O7S2 — CID 3123952

IUPACdiethyl 5-[[5-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(Br)ccc2NS(=O)(=O)c2ccc(Cl)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H22BrClN2O7S2/c1-4-34-23(30)19-13(3)20(24(31)35-5-2)36-22(19)27-21(29)17-12-14(25)6-11-18(17)28-37(32,33)16-9-7-15(26)8-10-16/h6-12,28H,4-5H2,1-3H3,(H,27,29)
InChIKeyRKFAAPPXEQRYQA-UHFFFAOYSA-N
MW629.94 g/mol
LogP5.88
Rot. Bonds9

About diethyl 5-[[5-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[5-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3123952) has the molecular formula C24H22BrClN2O7S2 and a molecular weight of 629.94 g/mol. Its IUPAC name is diethyl 5-[[5-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[5-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID3123952
Molecular FormulaC24H22BrClN2O7S2
Molecular Weight629.94 g/mol
Exact Mass627.97
IUPAC Namediethyl 5-[[5-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(Br)ccc2NS(=O)(=O)c2ccc(Cl)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H22BrClN2O7S2/c1-4-34-23(30)19-13(3)20(24(31)35-5-2)36-22(19)27-21(29)17-12-14(25)6-11-18(17)28-37(32,33)16-9-7-15(26)8-10-16/h6-12,28H,4-5H2,1-3H3,(H,27,29)
InChIKeyRKFAAPPXEQRYQA-UHFFFAOYSA-N
XLogP5.88
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.94
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze diethyl 5-[[5-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

diethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 121041096
ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methyl-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 121041238
ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 121041239
diethyl 5-[[2-(benzenesulfonamido)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 121040692
4-O-ethyl 2-O-methyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1327584
diethyl 5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1115915
ethyl 4-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate
CID 15872311
diethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4564046
ethyl 3-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate
CID 22646291
diethyl 5-[(4-chloro-2-methyl-5-sulfamoylbenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 163888027
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 5-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 139957908

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[5-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[5-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 3123952) is diethyl 5-[[5-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[5-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[5-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2cc(Br)ccc2NS(=O)(=O)c2ccc(Cl)cc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[5-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is RKFAAPPXEQRYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClN2O7S2/c1-4-34-23(30)19-13(3)20(24(31)35-5-2)36-22(19)27-21(29)17-12-14(25)6-11-18(17)28-37(32,33)16-9-7-15(26)8-10-16/h6-12,28H,4-5H2,1-3H3,(H,27,29).
What are the key properties of diethyl 5-[[5-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[5-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 629.94 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[5-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3123952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).