ethyl 3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate

C17H16N2O4S2 — CID 16956759

IUPACethyl 3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1S(=O)(=O)NCc1ccccn1
InChIInChI=1S/C17H16N2O4S2/c1-2-23-17(20)15-16(13-8-3-4-9-14(13)24-15)25(21,22)19-11-12-7-5-6-10-18-12/h3-10,19H,2,11H2,1H3
InChIKeyDYYIMOFSOMVUMH-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.95
Rot. Bonds6

About ethyl 3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate

ethyl 3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate (PubChem CID 16956759) has the molecular formula C17H16N2O4S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is ethyl 3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
PubChem CID16956759
Molecular FormulaC17H16N2O4S2
Molecular Weight376.46 g/mol
Exact Mass376.06
IUPAC Nameethyl 3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1S(=O)(=O)NCc1ccccn1
InChIInChI=1S/C17H16N2O4S2/c1-2-23-17(20)15-16(13-8-3-4-9-14(13)24-15)25(21,22)19-11-12-7-5-6-10-18-12/h3-10,19H,2,11H2,1H3
InChIKeyDYYIMOFSOMVUMH-UHFFFAOYSA-N
XLogP2.95
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]benzoate
CID 4877776
4-[(3-Methyl-1-benzothiophen-2-yl)-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
CID 131635698
Methyl 4-fluoro-3-{[(pyridin-3-ylmethyl)amino]sulfonyl}-1-benzothiophene-2-carboxylate
CID 16956763
2-Benzo[b]thiophen-2-yl-nicotinic acid methylester
CID 46228238
Ethyl 3-(3-pyridylamino)benzothiophene-2-carboxylate
CID 11426507
3-(3-Methyl-2-thienyl)-5-{[(pyridin-2-ylmethyl)amino]sulfonyl}benzoic acid
CID 56874864
Methyl 3-[(4-propylphenyl)sulfonylamino]thieno[2,3-b]pyridine-2-carboxylate
CID 172436894
Methyl 5-(pyridine-2-carbonylamino)-1-benzothiophene-2-carboxylate
CID 155343281
Ethyl 4,5-dimethyl-2-(quinolin-8-ylsulfonylamino)thiophene-3-carboxylate
CID 177262112
Ethyl 4,5-dimethyl-2-(quinolin-5-ylsulfonylamino)thiophene-3-carboxylate
CID 177262151
Methyl 4-{[(pyridin-3-yl)methyl][2-(thiophen-2-yl)ethyl]sulfamoyl}benzoate
CID 71796638
methyl 4-(N-((1-methyl-1H-pyrrol-2-yl)methyl)-N-(thiophen-2-ylmethyl)sulfamoyl)benzoate
CID 71796661

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate (CID 16956759) is ethyl 3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccccc2c1S(=O)(=O)NCc1ccccn1.
What is the InChIKey of ethyl 3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
The InChIKey is DYYIMOFSOMVUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S2/c1-2-23-17(20)15-16(13-8-3-4-9-14(13)24-15)25(21,22)19-11-12-7-5-6-10-18-12/h3-10,19H,2,11H2,1H3.
What are the key properties of ethyl 3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
ethyl 3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16956759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).