[2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C22H26N4O3S — CID 16524491

IUPAC[2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)COC(=O)c3cnc(C)cn3)c2C#N)C1
InChIInChI=1S/C22H26N4O3S/c1-5-22(3,4)14-6-7-15-16(9-23)20(30-18(15)8-14)26-19(27)12-29-21(28)17-11-24-13(2)10-25-17/h10-11,14H,5-8,12H2,1-4H3,(H,26,27)
InChIKeyVNYBOQWQAZOKBT-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.05
Rot. Bonds6

About [2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

[2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 16524491) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 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] 5-methylpyrazine-2-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] 5-methylpyrazine-2-carboxylate
PubChem CID16524491
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name[2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCCC(C)(C)C1CCc2c(sc(NC(=O)COC(=O)c3cnc(C)cn3)c2C#N)C1
InChIInChI=1S/C22H26N4O3S/c1-5-22(3,4)14-6-7-15-16(9-23)20(30-18(15)8-14)26-19(27)12-29-21(28)17-11-24-13(2)10-25-17/h10-11,14H,5-8,12H2,1-4H3,(H,26,27)
InChIKeyVNYBOQWQAZOKBT-UHFFFAOYSA-N
XLogP4.05
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 903310
[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7696494
[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 7775758
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(dimethylamino)acetamide
CID 22200583
[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
5-[[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 40573625
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-cyclopentylpropanamide
CID 5105021
[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 3669938
2-(4-chlorophenyl)-N-[(6R)-3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 7027660
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 3506648
[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7950003
[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 23802758

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] 5-methylpyrazine-2-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] 5-methylpyrazine-2-carboxylate (CID 16524491) is [2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-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] 5-methylpyrazine-2-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] 5-methylpyrazine-2-carboxylate is CCC(C)(C)C1CCc2c(sc(NC(=O)COC(=O)c3cnc(C)cn3)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] 5-methylpyrazine-2-carboxylate?
The InChIKey is VNYBOQWQAZOKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-5-22(3,4)14-6-7-15-16(9-23)20(30-18(15)8-14)26-19(27)12-29-21(28)17-11-24-13(2)10-25-17/h10-11,14H,5-8,12H2,1-4H3,(H,26,27).
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] 5-methylpyrazine-2-carboxylate?
[2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 16524491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).