[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

C31H35N3O3S — CID 23885724

IUPAC[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
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)COC(=O)c3c4c(nc5ccccc35)CCC(C)C4)c2C#N)C1
InChIInChI=1S/C31H35N3O3S/c1-5-31(3,4)19-11-12-20-23(16-32)29(38-26(20)15-19)34-27(35)17-37-30(36)28-21-8-6-7-9-24(21)33-25-13-10-18(2)14-22(25)28/h6-9,18-19H,5,10-15,17H2,1-4H3,(H,34,35)
InChIKeyUDRODUJHVQXDRW-UHFFFAOYSA-N
MW529.71 g/mol
LogP6.63
Rot. Bonds6

About [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

[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 (PubChem CID 23885724) has the molecular formula C31H35N3O3S and a molecular weight of 529.71 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID23885724
Molecular FormulaC31H35N3O3S
Molecular Weight529.71 g/mol
Exact Mass529.24
IUPAC Name[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
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)COC(=O)c3c4c(nc5ccccc35)CCC(C)C4)c2C#N)C1
InChIInChI=1S/C31H35N3O3S/c1-5-31(3,4)19-11-12-20-23(16-32)29(38-26(20)15-19)34-27(35)17-37-30(36)28-21-8-6-7-9-24(21)33-25-13-10-18(2)14-22(25)28/h6-9,18-19H,5,10-15,17H2,1-4H3,(H,34,35)
InChIKeyUDRODUJHVQXDRW-UHFFFAOYSA-N
XLogP6.63
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23742511
[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-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23791179
[2-(2-cyanoethylamino)-2-oxoethyl] (2R)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 9321226
[2-(2-cyanoethylamino)-2-oxoethyl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 9321232
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 5102129
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 2495934
[2-oxo-2-(propylamino)ethyl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7854839
[2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 16524491
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 3490235
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956450
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2428411

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(C)(C)C1CCc2c(sc(NC(=O)COC(=O)c3c4c(nc5ccccc35)CCC(C)C4)c2C#N)C1.
What is the InChIKey of [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?
The InChIKey is UDRODUJHVQXDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3S/c1-5-31(3,4)19-11-12-20-23(16-32)29(38-26(20)15-19)34-27(35)17-37-30(36)28-21-8-6-7-9-24(21)33-25-13-10-18(2)14-22(25)28/h6-9,18-19H,5,10-15,17H2,1-4H3,(H,34,35).
What are the key properties of [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?
[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 has a molecular weight of 529.71 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 23885724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).