ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate

C25H24ClN3O8S2 — CID 121041239

IUPACethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)sc(C(=O)OCC)c1C
InChIInChI=1S/C25H24ClN3O8S2/c1-4-36-24(32)20-14(3)19(22(31)28-25(33)37-5-2)23(38-20)27-21(30)17-8-6-7-9-18(17)29-39(34,35)16-12-10-15(26)11-13-16/h6-13,29H,4-5H2,1-3H3,(H,27,30)(H,28,31,33)
InChIKeyNEMKZHKSTFNBHO-UHFFFAOYSA-N
MW594.07 g/mol
LogP4.83
Rot. Bonds9

About ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate

ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate (PubChem CID 121041239) has the molecular formula C25H24ClN3O8S2 and a molecular weight of 594.07 g/mol. Its IUPAC name is ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
PubChem CID121041239
Molecular FormulaC25H24ClN3O8S2
Molecular Weight594.07 g/mol
Exact Mass593.07
IUPAC Nameethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)sc(C(=O)OCC)c1C
InChIInChI=1S/C25H24ClN3O8S2/c1-4-36-24(32)20-14(3)19(22(31)28-25(33)37-5-2)23(38-20)27-21(30)17-8-6-7-9-18(17)29-39(34,35)16-12-10-15(26)11-13-16/h6-13,29H,4-5H2,1-3H3,(H,27,30)(H,28,31,33)
InChIKeyNEMKZHKSTFNBHO-UHFFFAOYSA-N
XLogP4.83
TPSA156.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.07
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate 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
diethyl 5-[[2-(benzenesulfonamido)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 121040692
ethyl N-[2-[[2-(benzenesulfonamido)benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
CID 121040768
ethyl N-[2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 121041243
diethyl 5-[[5-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3123952
ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 121041825
ethyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 121041079
ethyl N-[2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
CID 121045099
ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 41028477
3-O-ethyl 6-O-methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993474
methyl N-[2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 121041244

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate (CID 121041239) is ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate is CCOC(=O)NC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)sc(C(=O)OCC)c1C.
What is the InChIKey of ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate?
The InChIKey is NEMKZHKSTFNBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O8S2/c1-4-36-24(32)20-14(3)19(22(31)28-25(33)37-5-2)23(38-20)27-21(30)17-8-6-7-9-18(17)29-39(34,35)16-12-10-15(26)11-13-16/h6-13,29H,4-5H2,1-3H3,(H,27,30)(H,28,31,33).
What are the key properties of ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate?
ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate has a molecular weight of 594.07 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 121041239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).