ethyl 6-[[4-chloro-2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1-benzothiophene-2-carboxylate

C32H28Cl2N2O6S2 — CID 175511093

IUPACethyl 6-[[4-chloro-2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(S(=O)(=O)N(CC)c3ccc(Cl)cc3CN(Cc3ccco3)C(=O)c3ccccc3Cl)cc2s1
InChIInChI=1S/C32H28Cl2N2O6S2/c1-3-36(44(39,40)25-13-11-21-17-30(32(38)41-4-2)43-29(21)18-25)28-14-12-23(33)16-22(28)19-35(20-24-8-7-15-42-24)31(37)26-9-5-6-10-27(26)34/h5-18H,3-4,19-20H2,1-2H3
InChIKeyQBYMJFKKWGODPQ-UHFFFAOYSA-N
MW671.62 g/mol
LogP8.04
Rot. Bonds11

About ethyl 6-[[4-chloro-2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1-benzothiophene-2-carboxylate

ethyl 6-[[4-chloro-2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1-benzothiophene-2-carboxylate (PubChem CID 175511093) has the molecular formula C32H28Cl2N2O6S2 and a molecular weight of 671.62 g/mol. Its IUPAC name is ethyl 6-[[4-chloro-2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-chloro-2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1-benzothiophene-2-carboxylate
PubChem CID175511093
Molecular FormulaC32H28Cl2N2O6S2
Molecular Weight671.62 g/mol
Exact Mass670.08
IUPAC Nameethyl 6-[[4-chloro-2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(S(=O)(=O)N(CC)c3ccc(Cl)cc3CN(Cc3ccco3)C(=O)c3ccccc3Cl)cc2s1
InChIInChI=1S/C32H28Cl2N2O6S2/c1-3-36(44(39,40)25-13-11-21-17-30(32(38)41-4-2)43-29(21)18-25)28-14-12-23(33)16-22(28)19-35(20-24-8-7-15-42-24)31(37)26-9-5-6-10-27(26)34/h5-18H,3-4,19-20H2,1-2H3
InChIKeyQBYMJFKKWGODPQ-UHFFFAOYSA-N
XLogP8.04
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.62
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[[4-chloro-2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-(dimethylamino)phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 169244719
ethyl 5-[[4-chloro-2-[[dimethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170308530
ethyl 5-[[2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-5-[ethyl(propyl)amino]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 175958163
ethyl 5-[[4-chloro-2-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1,3-dimethylindole-2-carboxylate
CID 170308457
5-[[4-chloro-2-[[cyclohexanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170308400
N-[[2-[[4-[butanoyl(methyl)amino]phenyl]sulfonylamino]-5-chlorophenyl]methyl]-2-chloro-N-(furan-2-ylmethyl)benzamide
CID 170308496
ethyl 5-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170308540
2-chloro-N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(furan-2-ylmethyl)benzamide
CID 1460043
[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42812230
2-bromo-5-chloro-N-ethyl-N-(furan-2-ylmethyl)benzamide
CID 103614267
2-[5-[[4-chloro-2-[(furan-2-ylmethylamino)methyl]phenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-yl]ethyl formate
CID 170308429
[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71955427

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-chloro-2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 6-[[4-chloro-2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1-benzothiophene-2-carboxylate (CID 175511093) is ethyl 6-[[4-chloro-2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 6-[[4-chloro-2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 6-[[4-chloro-2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2ccc(S(=O)(=O)N(CC)c3ccc(Cl)cc3CN(Cc3ccco3)C(=O)c3ccccc3Cl)cc2s1.
What is the InChIKey of ethyl 6-[[4-chloro-2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1-benzothiophene-2-carboxylate?
The InChIKey is QBYMJFKKWGODPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2N2O6S2/c1-3-36(44(39,40)25-13-11-21-17-30(32(38)41-4-2)43-29(21)18-25)28-14-12-23(33)16-22(28)19-35(20-24-8-7-15-42-24)31(37)26-9-5-6-10-27(26)34/h5-18H,3-4,19-20H2,1-2H3.
What are the key properties of ethyl 6-[[4-chloro-2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1-benzothiophene-2-carboxylate?
ethyl 6-[[4-chloro-2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1-benzothiophene-2-carboxylate has a molecular weight of 671.62 g/mol, XLogP of 8.04, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-chloro-2-[[(2-chlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl]-ethylsulfamoyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 175511093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).