[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H27N3O4S2 — CID 43028697

IUPAC[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCn1c(COC(=O)c2csc3c2CCCC3)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H27N3O4S2/c1-4-11-25-19-10-9-15(31(27,28)24(2)3)12-18(19)23-21(25)13-29-22(26)17-14-30-20-8-6-5-7-16(17)20/h9-10,12,14H,4-8,11,13H2,1-3H3
InChIKeyYRIIVTREUVPOAW-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.99
Rot. Bonds7

About [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 43028697) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID43028697
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC Name[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCn1c(COC(=O)c2csc3c2CCCC3)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H27N3O4S2/c1-4-11-25-19-10-9-15(31(27,28)24(2)3)12-18(19)23-21(25)13-29-22(26)17-14-30-20-8-6-5-7-16(17)20/h9-10,12,14H,4-8,11,13H2,1-3H3
InChIKeyYRIIVTREUVPOAW-UHFFFAOYSA-N
XLogP3.99
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate
CID 46814003
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl naphthalene-1-carboxylate
CID 46814027
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylthiophene-2-carboxylate
CID 46813798
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chlorothiophene-2-carboxylate
CID 46814002
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate
CID 46660278
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693573
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27005148
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 1-phenylcyclopentane-1-carboxylate
CID 43028538
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 30401627
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate
CID 30000662
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl cyclohex-3-ene-1-carboxylate
CID 46814865
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 46814470

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 43028697) is [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCn1c(COC(=O)c2csc3c2CCCC3)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YRIIVTREUVPOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-4-11-25-19-10-9-15(31(27,28)24(2)3)12-18(19)23-21(25)13-29-22(26)17-14-30-20-8-6-5-7-16(17)20/h9-10,12,14H,4-8,11,13H2,1-3H3.
What are the key properties of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 461.61 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 43028697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).