[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate

C21H20ClN3O4S2 — CID 55356874

IUPAC[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESCCn1c(COC(=O)c2sc3ccccc3c2Cl)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H20ClN3O4S2/c1-4-25-16-10-9-13(31(27,28)24(2)3)11-15(16)23-18(25)12-29-21(26)20-19(22)14-7-5-6-8-17(14)30-20/h5-11H,4,12H2,1-3H3
InChIKeyCSZFYHICMBDSIC-UHFFFAOYSA-N
MW478.00 g/mol
LogP4.53
Rot. Bonds6

About [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate

[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 55356874) has the molecular formula C21H20ClN3O4S2 and a molecular weight of 478.00 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID55356874
Molecular FormulaC21H20ClN3O4S2
Molecular Weight478.00 g/mol
Exact Mass477.06
IUPAC Name[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESCCn1c(COC(=O)c2sc3ccccc3c2Cl)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H20ClN3O4S2/c1-4-25-16-10-9-13(31(27,28)24(2)3)11-15(16)23-18(25)12-29-21(26)20-19(22)14-7-5-6-8-17(14)30-20/h5-11H,4,12H2,1-3H3
InChIKeyCSZFYHICMBDSIC-UHFFFAOYSA-N
XLogP4.53
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl pyridine-2-carboxylate
CID 18193380
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate
CID 30000662
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-amino-4-chlorobenzoate
CID 30018010
[3-(dimethylsulfamoyl)phenyl]methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2128174
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-benzylbenzoate
CID 16560205
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl naphthalene-1-carboxylate
CID 46814027
2-[(2,6-dichlorophenoxy)methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 24684736
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chlorothiophene-2-carboxylate
CID 46814002
(1-methylbenzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2982999
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-(2,4-dichlorophenyl)acetate
CID 46813897
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-(methanesulfonamido)benzoate
CID 16560292
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-benzamidopropanoate
CID 24684554

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate (CID 55356874) is [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate is CCn1c(COC(=O)c2sc3ccccc3c2Cl)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is CSZFYHICMBDSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S2/c1-4-25-16-10-9-13(31(27,28)24(2)3)11-15(16)23-18(25)12-29-21(26)20-19(22)14-7-5-6-8-17(14)30-20/h5-11H,4,12H2,1-3H3.
What are the key properties of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate?
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 478.00 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55356874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).