[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C28H30N2O5S — CID 23791179

IUPAC[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC(C)C3)sc2c1CCCC2
InChIInChI=1S/C28H30N2O5S/c1-3-34-28(33)25-18-9-5-7-11-22(18)36-26(25)30-23(31)15-35-27(32)24-17-8-4-6-10-20(17)29-21-13-12-16(2)14-19(21)24/h4,6,8,10,16H,3,5,7,9,11-15H2,1-2H3,(H,30,31)
InChIKeyOFKKZUYTUDQFSG-UHFFFAOYSA-N
MW506.62 g/mol
LogP5.27
Rot. Bonds6

About [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 23791179) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID23791179
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC Name[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC(C)C3)sc2c1CCCC2
InChIInChI=1S/C28H30N2O5S/c1-3-34-28(33)25-18-9-5-7-11-22(18)36-26(25)30-23(31)15-35-27(32)24-17-8-4-6-10-20(17)29-21-13-12-16(2)14-19(21)24/h4,6,8,10,16H,3,5,7,9,11-15H2,1-2H3,(H,30,31)
InChIKeyOFKKZUYTUDQFSG-UHFFFAOYSA-N
XLogP5.27
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate with MolForge

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Related Compounds

[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4279894
[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 16533547
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 9139142
[2-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23802767
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2428411
[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2102887
[2-oxo-2-(pentan-3-ylamino)ethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2696059
[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23857693
[2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23885724
[2-oxo-2-(propylamino)ethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2599503
[2-(2-cyanoanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3482518
[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23857726

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 23791179) is [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC(C)C3)sc2c1CCCC2.
What is the InChIKey of [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is OFKKZUYTUDQFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-3-34-28(33)25-18-9-5-7-11-22(18)36-26(25)30-23(31)15-35-27(32)24-17-8-4-6-10-20(17)29-21-13-12-16(2)14-19(21)24/h4,6,8,10,16H,3,5,7,9,11-15H2,1-2H3,(H,30,31).
What are the key properties of [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 506.62 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 23791179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).