ethyl 6,6-dimethyl-2-(pyridin-2-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate

C19H23N3O5S2 — CID 15955373

IUPACethyl 6,6-dimethyl-2-(pyridin-2-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccccn2)sc2c1CCC(C)(C)C2
InChIInChI=1S/C19H23N3O5S2/c1-4-27-17(23)15-12-8-9-19(2,3)11-13(12)28-16(15)21-18(24)22-29(25,26)14-7-5-6-10-20-14/h5-7,10H,4,8-9,11H2,1-3H3,(H2,21,22,24)
InChIKeyRDKRQOKUYFGGDU-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.35
Rot. Bonds5

About ethyl 6,6-dimethyl-2-(pyridin-2-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate

ethyl 6,6-dimethyl-2-(pyridin-2-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 15955373) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is ethyl 6,6-dimethyl-2-(pyridin-2-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,6-dimethyl-2-(pyridin-2-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID15955373
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC Nameethyl 6,6-dimethyl-2-(pyridin-2-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccccn2)sc2c1CCC(C)(C)C2
InChIInChI=1S/C19H23N3O5S2/c1-4-27-17(23)15-12-8-9-19(2,3)11-13(12)28-16(15)21-18(24)22-29(25,26)14-7-5-6-10-20-14/h5-7,10H,4,8-9,11H2,1-3H3,(H2,21,22,24)
InChIKeyRDKRQOKUYFGGDU-UHFFFAOYSA-N
XLogP3.35
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 6,6-dimethyl-2-(pyridin-2-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

Ethyl 6,6-dimethyl-2-(3-(pyrimidin-2-ylsulfonyl)ureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 44406093
ethyl 6,6-dimethyl-2-(3-(1-methyl-1H-pyrazol-5-ylsulfonyl)ureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 44406100
Ethyl 6,6-dimethyl-2-(3-(5-methylpyridin-2-ylsulfonyl)ureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 44406118
Ethyl 2-[(2-pyridin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate chloride
CID 16192696
Ethyl 5-phenyl-2-[(pyridin-3-ylcarbonyl)amino]thiophene-3-carboxylate
CID 1182634
ethyl 6,6-dimethyl-2-[(4-methyl-2-pyridyl)sulfonylcarbamoylamino]-5,7-dihydro-4H-benzothiophene-3-carboxylate
CID 15955361
ethyl 6,6-dimethyl-2-(pyrimidin-4-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-benzothiophene-3-carboxylate
CID 15955362
Ethyl 2-(isonicotinoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 719354
Methyl 2-({3-ethoxy-1,1,1-trifluoro-3-oxo-2-[(pyridin-4-YL)formamido]propan-2-YL}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3893599
Ethyl 4,5,6,7-tetrahydro-2-((3-pyridinylcarbonyl)amino)benzo(b)thiophene-3-carboxylate
CID 701850
Ethyl 2-(isonicotinamido)-5-phenylthiophene-3-carboxylate
CID 1182635
Ethyl 2-[(2-pyridin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3165336

Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-dimethyl-2-(pyridin-2-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6,6-dimethyl-2-(pyridin-2-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (CID 15955373) is ethyl 6,6-dimethyl-2-(pyridin-2-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6,6-dimethyl-2-(pyridin-2-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6,6-dimethyl-2-(pyridin-2-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccccn2)sc2c1CCC(C)(C)C2.
What is the InChIKey of ethyl 6,6-dimethyl-2-(pyridin-2-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is RDKRQOKUYFGGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-4-27-17(23)15-12-8-9-19(2,3)11-13(12)28-16(15)21-18(24)22-29(25,26)14-7-5-6-10-20-14/h5-7,10H,4,8-9,11H2,1-3H3,(H2,21,22,24).
What are the key properties of ethyl 6,6-dimethyl-2-(pyridin-2-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
ethyl 6,6-dimethyl-2-(pyridin-2-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-dimethyl-2-(pyridin-2-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 15955373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).