[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C22H20N4O4S — CID 18274031

IUPAC[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCC1CCc2c(sc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)c2C#N)C1
InChIInChI=1S/C22H20N4O4S/c1-13-2-7-16-17(11-24)21(31-18(16)10-13)26-20(28)12-30-22(29)14-3-5-15(6-4-14)25-19(27)8-9-23/h3-6,13H,2,7-8,10,12H2,1H3,(H,25,27)(H,26,28)
InChIKeyHUOLNQUAFYNKRG-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.39
Rot. Bonds6

About [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 18274031) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID18274031
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCC1CCc2c(sc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)c2C#N)C1
InChIInChI=1S/C22H20N4O4S/c1-13-2-7-16-17(11-24)21(31-18(16)10-13)26-20(28)12-30-22(29)14-3-5-15(6-4-14)25-19(27)8-9-23/h3-6,13H,2,7-8,10,12H2,1H3,(H,25,27)(H,26,28)
InChIKeyHUOLNQUAFYNKRG-UHFFFAOYSA-N
XLogP3.39
TPSA132.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 18274031) is [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is CC1CCc2c(sc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)c2C#N)C1.
What is the InChIKey of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is HUOLNQUAFYNKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-13-2-7-16-17(11-24)21(31-18(16)10-13)26-20(28)12-30-22(29)14-3-5-15(6-4-14)25-19(27)8-9-23/h3-6,13H,2,7-8,10,12H2,1H3,(H,25,27)(H,26,28).
What are the key properties of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 436.49 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 18274031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).