methyl 2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-1-benzothiophene-3-carboxylate

C21H22N2O5S2 — CID 44993490

IUPACmethyl 2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C(C)C)cc2)sc2ccccc12
InChIInChI=1S/C21H22N2O5S2/c1-13(2)23(3)30(26,27)15-11-9-14(10-12-15)19(24)22-20-18(21(25)28-4)16-7-5-6-8-17(16)29-20/h5-13H,1-4H3,(H,22,24)
InChIKeyXILRYNHAGDYWML-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.97
Rot. Bonds6

About methyl 2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-1-benzothiophene-3-carboxylate

methyl 2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-1-benzothiophene-3-carboxylate (PubChem CID 44993490) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is methyl 2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-1-benzothiophene-3-carboxylate
PubChem CID44993490
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Namemethyl 2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C(C)C)cc2)sc2ccccc12
InChIInChI=1S/C21H22N2O5S2/c1-13(2)23(3)30(26,27)15-11-9-14(10-12-15)19(24)22-20-18(21(25)28-4)16-7-5-6-8-17(16)29-20/h5-13H,1-4H3,(H,22,24)
InChIKeyXILRYNHAGDYWML-UHFFFAOYSA-N
XLogP3.97
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-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

methyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1-benzothiophene-3-carboxylate
CID 7673158
methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate
CID 7673157
methyl 2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1-benzothiophene-3-carboxylate
CID 7673173
methyl 2-(methylamino)-1-benzothiophene-3-carboxylate
CID 20676197
dimethyl 5-[[4-(diethylsulfamoyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 41085326
N-(2-chlorophenyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 41363696
N-(3-methoxyphenyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 41363704
methyl 2-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 41006324
N-(3,5-dichlorophenyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993166
methyl 2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1312653
butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4102102
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993377

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-1-benzothiophene-3-carboxylate (CID 44993490) is methyl 2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C(C)C)cc2)sc2ccccc12.
What is the InChIKey of methyl 2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-1-benzothiophene-3-carboxylate?
The InChIKey is XILRYNHAGDYWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-13(2)23(3)30(26,27)15-11-9-14(10-12-15)19(24)22-20-18(21(25)28-4)16-7-5-6-8-17(16)29-20/h5-13H,1-4H3,(H,22,24).
What are the key properties of methyl 2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-1-benzothiophene-3-carboxylate?
methyl 2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-1-benzothiophene-3-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 44993490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).