ethyl (6R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H26N2O5S2 — CID 25487988

IUPACethyl (6R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C21H26N2O5S2/c1-5-28-21(25)18-16-10-9-13(2)11-17(16)29-20(18)22-19(24)14-7-6-8-15(12-14)30(26,27)23(3)4/h6-8,12-13H,5,9-11H2,1-4H3,(H,22,24)/t13-/m1/s1
InChIKeyORAOZMRTPYMTDE-CYBMUJFWSA-N
MW450.58 g/mol
LogP3.55
Rot. Bonds6

About ethyl (6R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 25487988) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is ethyl (6R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID25487988
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Nameethyl (6R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C21H26N2O5S2/c1-5-28-21(25)18-16-10-9-13(2)11-17(16)29-20(18)22-19(24)14-7-6-8-15(12-14)30(26,27)23(3)4/h6-8,12-13H,5,9-11H2,1-4H3,(H,22,24)/t13-/m1/s1
InChIKeyORAOZMRTPYMTDE-CYBMUJFWSA-N
XLogP3.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (6R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propyl 6-methyl-2-[[3-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5115374
ethyl (6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219271
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2787372
ethyl 2-[(2,6-dichlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3336549
ethyl 6-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4591239
ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23731713
(6R)-2-[[3-[(4-methoxyphenyl)-methylsulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2128935
propyl (6S)-2-[(3-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7027674
(6S)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2325365
(6R)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2325366
methyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718762
methyl 6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789217

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 25487988) is ethyl (6R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)sc2c1CC[C@@H](C)C2.
What is the InChIKey of ethyl (6R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ORAOZMRTPYMTDE-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-5-28-21(25)18-16-10-9-13(2)11-17(16)29-20(18)22-19(24)14-7-6-8-15(12-14)30(26,27)23(3)4/h6-8,12-13H,5,9-11H2,1-4H3,(H,22,24)/t13-/m1/s1.
What are the key properties of ethyl (6R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 25487988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).