[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 2-ethoxypyridine-3-carboxylate

C22H26N2O6S — CID 2461818

IUPAC[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2
InChIInChI=1S/C22H26N2O6S/c1-4-28-19-15(9-7-11-23-19)21(26)29-12-17(25)24-20-18(22(27)30-13(2)3)14-8-5-6-10-16(14)31-20/h7,9,11,13H,4-6,8,10,12H2,1-3H3,(H,24,25)
InChIKeyFTBYXSHAUWXGTR-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.78
Rot. Bonds8

About [2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 2-ethoxypyridine-3-carboxylate

[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 2461818) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is [2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID2461818
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2
InChIInChI=1S/C22H26N2O6S/c1-4-28-19-15(9-7-11-23-19)21(26)29-12-17(25)24-20-18(22(27)30-13(2)3)14-8-5-6-10-16(14)31-20/h7,9,11,13H,4-6,8,10,12H2,1-3H3,(H,24,25)
InChIKeyFTBYXSHAUWXGTR-UHFFFAOYSA-N
XLogP3.78
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 2-ethoxypyridine-3-carboxylate with MolForge

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Related Compounds

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 3607879
[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] pyridine-4-carboxylate
CID 2454611
propan-2-yl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16540879
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2443421
ethyl 2-[[2-(2-aminobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4595667
[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774441
propan-2-yl 2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2453698
propan-2-yl 2-[[2-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3455431
propan-2-yl 2-[[2-[2-(4-bromophenyl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3414274
methyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2429905
propan-2-yl 2-[[2-(4-oxopentanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8613425
ethyl 2-[[2-(2-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2511287

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 2-ethoxypyridine-3-carboxylate (CID 2461818) is [2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2.
What is the InChIKey of [2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is FTBYXSHAUWXGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-4-28-19-15(9-7-11-23-19)21(26)29-12-17(25)24-20-18(22(27)30-13(2)3)14-8-5-6-10-16(14)31-20/h7,9,11,13H,4-6,8,10,12H2,1-3H3,(H,24,25).
What are the key properties of [2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 2-ethoxypyridine-3-carboxylate?
[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 2461818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).