methyl 5-[[4-methoxy-3-(propylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate

C21H22N2O6S2 — CID 28557856

IUPACmethyl 5-[[4-methoxy-3-(propylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCCNS(=O)(=O)c1cc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)ccc1OC
InChIInChI=1S/C21H22N2O6S2/c1-4-9-22-31(26,27)19-12-13(5-7-16(19)28-2)20(24)23-15-6-8-17-14(10-15)11-18(30-17)21(25)29-3/h5-8,10-12,22H,4,9H2,1-3H3,(H,23,24)
InChIKeyBSWOZSCWNNKZKX-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.64
Rot. Bonds8

About methyl 5-[[4-methoxy-3-(propylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate

methyl 5-[[4-methoxy-3-(propylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 28557856) has the molecular formula C21H22N2O6S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl 5-[[4-methoxy-3-(propylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-methoxy-3-(propylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID28557856
Molecular FormulaC21H22N2O6S2
Molecular Weight462.55 g/mol
Exact Mass462.09
IUPAC Namemethyl 5-[[4-methoxy-3-(propylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCCNS(=O)(=O)c1cc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)ccc1OC
InChIInChI=1S/C21H22N2O6S2/c1-4-9-22-31(26,27)19-12-13(5-7-16(19)28-2)20(24)23-15-6-8-17-14(10-15)11-18(30-17)21(25)29-3/h5-8,10-12,22H,4,9H2,1-3H3,(H,23,24)
InChIKeyBSWOZSCWNNKZKX-UHFFFAOYSA-N
XLogP3.64
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[4-methoxy-3-(propylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-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

4-methoxy-N-(3-methoxyphenyl)-3-(propylsulfamoyl)benzamide
CID 18892405
N-(4-ethoxyphenyl)-4-methoxy-3-(propylsulfamoyl)benzamide
CID 18892408
N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxy-3-(propylsulfamoyl)benzamide
CID 28557870
N-(3,5-dichlorophenyl)-4-methoxy-3-(propylsulfamoyl)benzamide
CID 18892393
N-(3-chlorophenyl)-4-methoxy-3-(propylsulfamoyl)benzamide
CID 18892378
4-methoxy-3-(propylsulfamoyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 18892400
4-methoxy-N-(2-methoxy-5-methylphenyl)-3-(propylsulfamoyl)benzamide
CID 18892416
methyl 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate
CID 28560561
methyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28558079
methyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanoyl]amino]-1-benzothiophene-2-carboxylate
CID 28549500
4-methoxy-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]-3-(propylsulfamoyl)benzamide
CID 100795553
methyl 5-[[4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 28560733

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-methoxy-3-(propylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[4-methoxy-3-(propylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate (CID 28557856) is methyl 5-[[4-methoxy-3-(propylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-methoxy-3-(propylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[4-methoxy-3-(propylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate is CCCNS(=O)(=O)c1cc(C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)ccc1OC.
What is the InChIKey of methyl 5-[[4-methoxy-3-(propylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is BSWOZSCWNNKZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S2/c1-4-9-22-31(26,27)19-12-13(5-7-16(19)28-2)20(24)23-15-6-8-17-14(10-15)11-18(30-17)21(25)29-3/h5-8,10-12,22H,4,9H2,1-3H3,(H,23,24).
What are the key properties of methyl 5-[[4-methoxy-3-(propylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate?
methyl 5-[[4-methoxy-3-(propylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-methoxy-3-(propylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 28557856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).