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

C19H29N3O5S2 — CID 94012126

IUPACethyl 2-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)sc2c1CCCC2
InChIInChI=1S/C19H29N3O5S2/c1-4-27-19(24)16-14-9-5-6-10-15(14)28-18(16)20-17(23)13-8-7-11-22(12-13)29(25,26)21(2)3/h13H,4-12H2,1-3H3,(H,20,23)/t13-/m1/s1
InChIKeyDFHMRBHEGWJELB-CYBMUJFWSA-N
MW443.59 g/mol
LogP2.26
Rot. Bonds6

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

ethyl 2-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 94012126) has the molecular formula C19H29N3O5S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is ethyl 2-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID94012126
Molecular FormulaC19H29N3O5S2
Molecular Weight443.59 g/mol
Exact Mass443.15
IUPAC Nameethyl 2-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)sc2c1CCCC2
InChIInChI=1S/C19H29N3O5S2/c1-4-27-19(24)16-14-9-5-6-10-15(14)28-18(16)20-17(23)13-8-7-11-22(12-13)29(25,26)21(2)3/h13H,4-12H2,1-3H3,(H,20,23)/t13-/m1/s1
InChIKeyDFHMRBHEGWJELB-CYBMUJFWSA-N
XLogP2.26
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-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

ethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 132653020
methyl 2-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 132664603
propyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3294359
ethyl 2-[(1-acetylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6465805
ethyl 6-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 16863633
ethyl 2-(pyrrolidine-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19653646
ethyl 4-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-3-methylbenzoate
CID 92671950
ethyl 2-[[1-[(2-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43924293
ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3269493
methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16861647
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829167
ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98288024

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 94012126) is ethyl 2-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DFHMRBHEGWJELB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H29N3O5S2/c1-4-27-19(24)16-14-9-5-6-10-15(14)28-18(16)20-17(23)13-8-7-11-22(12-13)29(25,26)21(2)3/h13H,4-12H2,1-3H3,(H,20,23)/t13-/m1/s1.
What are the key properties of ethyl 2-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 94012126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).